text:
3PW91,
  author = {Becke, A.D.},
  title = {Density-functional thermochemistry. III. The role of exact exchange},
  journal = {Chem. Phys},
  year = {1993},
  volume = {98},
  pages = {5648--5652},
  number = {1},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/functional/hybrid_DFT_becke_3.pdf:PDF},
  owner = {liufenglai},
  timestamp = {2011.04.04}
}

@ARTICLE{becke1992,
  author = {Becke, A.D.},
  title = {Density-functional thermochemistry. II. The effect of the Perdew--Wang
	generalized-gradient correlation correction},
  journal = {The Journal of chemical physics},
  year = {1992},
  volume = {97},
  pages = {9173},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/functional/hybrid_DFT_becke_2.pdf:PDF},
  owner = {liufenglai},
  timestamp = {2011.04.04}
}

@ARTICLE{becke92,
  author = {Becke, A.D.},
  title = {Density-functional thermochemistry. I. The effect of the exchange-only
	gradient correction},
  journal = {The Journal of chemical physics},
  year = {1992},
  volume = {96},
  pages = {2155},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/functional/hybrid_DFT_becke_1.pdf:PDF},
  owner = {liufenglai},
  timestamp = {2011.04.05}
}

@ARTICLE{becke1986large,
  author = {Becke, AD},
  title = {On the large-gradient behavior of the density functional exchange
	energy},
  journal = {The Journal of chemical physics},
  year = {1986},
  volume = {85},
  pages = {7184},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/functional/large_gradient_behavior_exhcange.pdf:PDF},
  owner = {liufenglai},
  timestamp = {2011.04.14}
}

@ARTICLE{becke2007unifieddispersion,
  author = {Becke, A.D. and Johnson, E.R.},
  title = {A unified density-functional treatment of dynamical, nondynamical,
	and dispersion correlations},
  journal = {The Journal of chemical physics},
  year = {2007},
  volume = {127},
  pages = {124108},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/functional/A_unified_density_functional_treatment_of_dynamical_nondynamical_and_dispersion_correlations.pdf:PDF},
  owner = {liufenglai},
  timestamp = {2011.04.06}
}

@ARTICLE{1600926620050208,
  author = {Becke, Axel D.},
  title = {Real-space post-Hartree-Fock correlation models},
  journal = {Journal of Chemical Physics},
  year = {2005},
  volume = {122},
  pages = {064101},
  number = {6},
  abstract = {Real-space models of nondynamical correlation between electrons of
	opposite spin and of parallel spin in multicenter (molecular) systems
	are discussed. These models are designed to be partnered with Hartree-Fock
	or exact Kohn-Sham exchange. Thus the numerous and well-known problems
	of local density-functional exchange-correlation approximations,
	especially in stretched odd-electron systems, are circumvented.},
  doi = {10.1063/1.1844493},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/functional/real_space_post_hatree_fock_correlation_models.pdf:PDF},
  issn = {00219606},
  keywords = {PARTICLES (Nuclear physics), NUCLEAR physics, ANYONS, CATHODE rays,
	RADIATION, CATHODES},
  owner = {liufenglai},
  timestamp = {2010.07.07},
  url = {http://jcp.aip.org/jcpsa6/v122/i6/p064101_s1?isAuthorized=no}
}

@ARTICLE{becke:2972,
  author = {Axel D. Becke},
  title = {A real-space model of nondynamical correlation},
  journal = {The Journal of Chemical Physics},
  year = {2003},
  volume = {119},
  pages = {2972-2977},
  number = {6},
  doi = {10.1063/1.1589733},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/functional/A_real_space_model_of_nondynamical_correlation.pdf:PDF},
  keywords = {density functional theory; bonds (chemical); electron correlations},
  owner = {liufenglai},
  publisher = {AIP},
  timestamp = {2011.04.07},
  url = {http://link.aip.org/link/?JCP/119/2972/1}
}

@ARTICLE{B88,
  author = {Becke, A. D.},
  title = {Density-functional exchange-energy approximation with correct asymptotic
	behavior},
  journal = {Phys. Rev. A},
  year = {1988},
  volume = {38},
  pages = {3098--3100},
  number = {6},
  month = {Sep},
  abstract = {Current gradient-corrected density-functional approximations for the
	exchange energies of atomic and molecular systems fail to reproduce
	the correct 1/r asymptotic behavior of the exchange-energy density.
	Here we report a gradient-corrected exchange-energy functional with
	the proper asymptotic limit. Our functional, containing only one
	parameter, fits the exact Hartree-Fock exchange energies of a wide
	variety of atomic systems with remarkable accuracy, surpassing the
	performance of previous functionals containing two parameters or
	more.},
  doi = {10.1103/PhysRevA.38.3098},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/functional/B88_Exchange_Functional.pdf:PDF},
  numpages = {2},
  owner = {liufenglai},
  publisher = {American Physical Society},
  timestamp = {2009.08.27}
}

@ARTICLE{PhysRevA.39.3761,
  author = {Becke, A. D. and Roussel, M. R.},
  title = {Exchange holes in inhomogeneous systems: A coordinate-space model},
  journal = {Phys. Rev. A},
  year = {1989},
  volume = {39},
  pages = {3761--3767},
  number = {8},
  month = {Apr},
  doi = {10.1103/PhysRevA.39.3761},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/functional/BR89.pdf:PDF},
  numpages = {6},
  owner = {liufenglai},
  publisher = {American Physical Society},
  timestamp = {2011.04.05}
}

@ARTICLE{BMK,
  author = {Boese, A.D. and Martin, J.M.L.},
  title = {Development of density functionals for thermochemical kinetics},
  journal = {The Journal of chemical physics},
  year = {2004},
  volume = {121},
  pages = {3405},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/functional/BMK.pdf:PDF},
  owner = {liufenglai},
  timestamp = {2011.04.19}
}

@ARTICLE{burke1995real,
  author = {Burke, K. and Perdew, J.P.},
  title = {Real-space analysis of the exchange-correlation energy},
  journal = {International Journal of Quantum Chemistry},
  year = {1995},
  volume = {56},
  pages = {199--210},
  number = {4},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/functional/real_space_analysis_xc_hole.pdf:PDF},
  issn = {1097-461X},
  owner = {liufenglai},
  publisher = {John Wiley \& Sons},
  timestamp = {2011.02.09}
}

@ARTICLE{PhysRev.122.1437,
  author = {Carr, W. J.},
  title = {Energy, Specific Heat, and Magnetic Properties of the Low-Density
	Electron Gas},
  journal = {Phys. Rev.},
  year = {1961},
  volume = {122},
  pages = {1437--1446},
  number = {5},
  month = {Jun},
  abstract = {A perturbation expansion in powers of rs-1 / 2 has been used to investigate
	the ground-state energy of a dilute electron gas, the result being,
	in rydberg units per particle, E=-1.792 / rs+2.66 / rs3 / 2+b / rs2+O(1
	/ rs5 / 2)+terms falling off exponentially with rs1 / 2. The dimensionless
	parameter rs is the radius of the unit sphere in Bohr radii. The
	term in rs-1 is the energy of a body-centered cubic lattice of electrons
	as calculated by Fuchs; the rs-3 / 2 term is the zero-point vibrational
	energy of the lattice, as obtained from a calculation of the normal
	modes, the result differing only by a small amount from the values
	estimated by Wigner; and brs-2 is the first-order effect of anharmonicities
	in the vibration. The constant b has been estimated, its magnitude
	being smaller than unity.

	The vibrational part of the specific heat has been calculated, and
	a first-order approximation has been obtained for the exponential
	terms in the energy. Part of this energy comes from exchange, which
	leads to the result that, except for very low densities (rs≳270),
	the electron spins are antiferromagnetically aligned. An order of
	magnitude for the Néel temperature has been calculated.},
  doi = {10.1103/PhysRev.122.1437},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/functional/Properties_Low_Density_Electron_Gas_Carr_Phys_Rev_1961_122.pdf:PDF},
  numpages = {9},
  owner = {liufenglai},
  publisher = {American Physical Society},
  timestamp = {2009.07.17}
}

@ARTICLE{PhysRev.133.A371,
  author = {Carr, W. J. and Maradudin, A. A.},
  title = {Ground-State Energy of a High-Density Electron Gas},
  journal = {Phys. Rev.},
  year = {1964},
  volume = {133},
  pages = {A371--A374},
  number = {2A},
  month = {Jan},
  abstract = {The terms of O(rslnrs) and O(rs) in the expansion of the ground-state
	energy of the high-density electron gas are studied in this paper.
	The value of the coefficient of rslnrs is evaluated, and it is found
	to differ from the value obtained by DuBois. The result of the present
	calculation for the energy per electron is E=2.21rs-2-0.916rs-1+0.0622lnrs-0.096+0.018rslnrs+(E3-0.036)rs+O(rs2lnrs),
	where E3 is a sum of twelve dimensional integrals. Although E3 has
	not been evaluated it is shown with the aid of the virial theorem
	that no reasonable value of E3 can make the series expansion rapidly
	convergent beyond rs approximates to 1. Under the rather arbitrary
	assumption that E3rs as well as higher order terms can be neglected
	below rs=1, an interpolation between the present result and the low-density
	expansion is carried out, and values of the correlation energy in
	the region of metallic densities are estimated.},
  doi = {10.1103/PhysRev.133.A371},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/functional/Ground_State_Energy_of_High_Density_Electron_Gas_Carr_Maradudin_Phys_Rev_1964.pdf:PDF},
  numpages = {3},
  owner = {liufenglai},
  publisher = {American Physical Society},
  timestamp = {2009.07.17}
}

@ARTICLE{PhysRevLett.45.566,
  author = {Ceperley, D. M. and Alder, B. J.},
  title = {Ground State of the Electron Gas by a Stochastic Method},
  journal = {Phys. Rev. Lett.},
  year = {1980},
  volume = {45},
  pages = {566--569},
  number = {7},
  month = {Aug},
  abstract = {An exact stochastic simulation of the Schroedinger equation for charged
	bosons and fermions has been used to calculate the correlation energies,
	to locate the transitions to their respective crystal phases at zero
	temperature within 10%, and to establish the stability at intermediate
	densities of a ferromagnetic fluid of electrons.},
  doi = {10.1103/PhysRevLett.45.566},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/functional/Ground_State_Of_The_Electron_Gas_By_Stochastic_Method_Ceperley_Phys_Rev_Lett_1980_45.pdf:PDF},
  numpages = {3},
  owner = {liufenglai},
  publisher = {American Physical Society},
  timestamp = {2009.07.17}
}

@ARTICLE{chai2009long,
  author = {Chai, J.D. and Head-Gordon, M.},
  title = {Long-range corrected double-hybrid density functionals},
  journal = {The Journal of chemical physics},
  year = {2009},
  volume = {131},
  pages = {174105},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/functional/Long-Range_Corrected_Double-Hybrid_Density_Functionals.pdf:PDF},
  owner = {liufenglai},
  timestamp = {2011.04.06}
}

@ARTICLE{WB97D,
  author = {Jeng-Da Chai and Martin Head-Gordon},
  title = {Long-Range Corrected Hybrid Density Functionals with Damped Atom-Atom
	Dispersion Corrections},
  journal = {Lawrence Berkeley National Laboratory},
  year = {2009},
  volume = {0},
  pages = {1},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/functional/WB97_D.pdf:PDF},
  owner = {liufenglai},
  timestamp = {2010.10.22},
  url = {http://escholarship.org/uc/item/8559x299}
}

@ARTICLE{Chai2008176,
  author = {Jeng-Da Chai and Martin Head-Gordon},
  title = {Optimal operators for Hartree-Fock exchange from long-range corrected
	hybrid density functionals},
  journal = {Chemical Physics Letters},
  year = {2008},
  volume = {467},
  pages = {176 - 178},
  number = {1-3},
  abstract = {The long-range operators for Hartree-Fock exchange from two recently
	proposed long-range corrected hybrid functionals, [omega]B97 and
	[omega]B97X [J.-D. Chai, M. Head-Gordon, J. Chem. Phys. 128 (2008)
	084106], are discussed. A conserved property is found in the middle-range
	region of the operator from [omega]B97X. We argue that the fine details
	of the Hartree-Fock exchange mixing in this region are responsible
	for the accuracy of the long-range corrected hybrid functionals in
	thermochemistry and barrier heights.},
  doi = {10.1016/j.cplett.2008.10.070},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/functional/WB97-2.pdf:PDF},
  issn = {0009-2614},
  owner = {liufenglai},
  timestamp = {2010.10.21},
  url = {http://www.sciencedirect.com/science/article/B6TFN-4TTHWFH-2/2/6d3439dcc3a671e5b4c40e770c9e08a6}
}

@ARTICLE{cohen2008fractional,
  author = {Cohen, A.J. and Mori-Sanchez, P. and Yang, W.},
  title = {Fractional spins and static correlation error in density functional
	theory},
  journal = {The Journal of Chemical Physics},
  year = {2008},
  volume = {129},
  pages = {121104},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/functional/fractional_spin_cohen_weitao_yang_2008.pdf:PDF},
  owner = {liufenglai},
  timestamp = {2011.04.07}
}

@ARTICLE{cohen2007assessment,
  author = {Cohen, A.J. and Mori-Sanchez, P. and Yang, W.},
  title = {Assessment and formal properties of exchange-correlation functionals
	constructed from the adiabatic connection},
  journal = {The Journal of chemical physics},
  year = {2007},
  volume = {127},
  pages = {034101},
  doi = {10.1063/1.2749510},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/functional/MCY2_SCF_benchmarks_JCP_2007.pdf:PDF},
  owner = {liufenglai},
  timestamp = {2010.10.22}
}

@ARTICLE{cohen2007development,
  author = {Cohen, A.J. and Mori-Sanchez, P. and Yang, W.},
  title = {Development of exchange-correlation functionals with minimal many-electron
	self-interaction error},
  journal = {The Journal of chemical physics},
  year = {2007},
  volume = {126},
  pages = {191109},
  doi = {10.1063/1.2741248},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/functional/MCY2_erf_JCP_2007.pdf:PDF},
  owner = {liufenglai},
  timestamp = {2010.10.21}
}

@ARTICLE{Cohen08082008,
  author = {Cohen, Aron J. and Mori-Sanchez, Paula and Yang, Weitao},
  title = {Insights into Current Limitations of Density Functional Theory},
  journal = {Science},
  year = {2008},
  volume = {321},
  pages = {792-794},
  number = {5890},
  abstract = {Density functional theory of electronic structure is widely and successfully
	applied in simulations throughout engineering and sciences. However,
	for many predicted properties, there are spectacular failures that
	can be traced to the delocalization error and static correlation
	error of commonly used approximations. These errors can be characterized
	and understood through the perspective of fractional charges and
	fractional spins introduced recently. Reducing these errors will
	open new frontiers for applications of density functional theory.},
  doi = {10.1126/science.1158722},
  eprint = {http://www.sciencemag.org/cgi/reprint/321/5890/792.pdf},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/functional/MCY_08Sci.pdf:PDF},
  owner = {liufenglai},
  timestamp = {2010.10.22},
  url = {http://www.sciencemag.org/cgi/content/abstract/321/5890/792}
}

@ARTICLE{PhysRevB.77.115123,
  author = {Cohen, Aron J. and Mori-Sanchez, Paula and Yang, Weitao },
  title = {Fractional charge perspective on the band gap in density-functional
	theory},
  journal = {Phys. Rev. B},
  year = {2008},
  volume = {77},
  pages = {115123},
  number = {11},
  month = {Mar},
  doi = {10.1103/PhysRevB.77.115123},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/functional/Fractional_charge_perspective_on_the_band-gap_in_density_functional_theory.pdf:PDF},
  numpages = {6},
  owner = {liufenglai},
  publisher = {American Physical Society},
  timestamp = {2011.04.05}
}

@ARTICLE{doi:10.1021/cr200107z,
  author = {Cohen, Aron J. and Mori-Sánchez, Paula and Yang, Weitao},
  title = {Challenges for Density Functional Theory},
  journal = {Chemical Reviews},
  year = {2012},
  volume = {112},
  pages = {289-320},
  number = {1},
  doi = {10.1021/cr200107z},
  eprint = {http://pubs.acs.org/doi/pdf/10.1021/cr200107z},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/functional/2012_Cohen_Challenges_for_DFT.pdf:PDF},
  owner = {liufenglai},
  timestamp = {2012.03.21},
  url = {http://pubs.acs.org/doi/abs/10.1021/cr200107z}
}

@ARTICLE{coldwell-horsfall:395,
  author = {Rosemary A. Coldwell-Horsfall and Alexei A. Maradudin},
  title = {Zero-Point Energy of an Electron Lattice},
  journal = {Journal of Mathematical Physics},
  year = {1960},
  volume = {1},
  pages = {395-404},
  number = {5},
  abstract = {At very low densities an electron gas in a compensating uniform background
	of positive charge crystallizes into a bcc lattice for which the
	correlation energy per electron is (–1.792/rs) ry. At higher densities
	the first correction to this result arises from the zero point energy
	of the electrons, which can be expanded in terms of the even moments
	of the frequency spectrum. We have computed the first five nonvanishing
	moments and have estimated the contribution to the zero point energy
	from the remaining moments using their known asymptotic behavior.
	This procedure leads to the value for the zero point energy per electron.
	The low temperature specific heat per electron is found to be 56.21krs9/2·
	(kT)3 ry. The range of rs values for which these results should be
	valid is discussed on the basis of Lindemann's melting formula. Journal
	of Mathematical Physics is copyrighted by The American Institute
	of Physics.},
  doi = {10.1063/1.1703670},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/functional/Zero_Point_Energy_of_Electron_Lattice_Coldwell-Horsfall_Maradudin_J_Math_Phys_1060_1.pdf:PDF},
  owner = {liufenglai},
  publisher = {AIP},
  timestamp = {2009.07.18},
  url = {http://link.aip.org/link/?JMP/1/395/1}
}

@ARTICLE{PhysRevB.73.205104,
  author = {Constantin, Lucian A. and Perdew, John P. and Tao, Jianmin},
  title = {Meta-generalized gradient approximation for the exchange-correlation
	hole with an application to the jellium surface energy},
  journal = {Phys. Rev. B},
  year = {2006},
  volume = {73},
  pages = {205104},
  number = {20},
  month = {May},
  doi = {10.1103/PhysRevB.73.205104},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/functional/TPSS_hole.pdf:PDF},
  numpages = {11},
  owner = {liufenglai},
  publisher = {American Physical Society},
  timestamp = {2011.04.05}
}

@ARTICLE{CambridgeJournals:2040328,
  author = {Dirac,P. A. M.},
  title = {Note on Exchange Phenomena in the Thomas Atom},
  journal = {Mathematical Proceedings of the Cambridge Philosophical Society},
  year = {1930},
  volume = {26},
  pages = {376-385},
  number = {03},
  abstract = {ABSTRACT For dealing with atoms involving many electrons the accurate
	quantum theory, involving a solution of the wave equation in many-dimensional
	space, is far too complicated to be practicable. One must therefore
	resort to approximate methods. The best of these is Hartree's method
	of the self-consistent field. Even this, however, is hardly practicable
	when one has to deal with very many electrons, so that one then requires
	a still simpler and rougher method. Such a method is provided by
	Thomas' atomic model, in which the electrons are regarded as forming
	a perfect gas satisfying the Fermi statistics and occupying the region
	of phase space of lowest energy. This region of phase space is assumed
	to be saturated, with two electrons with opposite spins in each volume
	(2πh)3, and the remainder is assumed to be empty. Although this
	model hitherto has not been justified theoretically, it seems to
	be a plausible approximation for the interior of a heavy atom and
	one may expect it to give with some accuracy the distribution of
	electric charge there.},
  doi = {10.1017/S0305004100016108},
  eprint = {http://journals.cambridge.org/article_S0305004100016108},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/functional/Thomas_Fermi_Model_Exchange_Energy_by_Dirac.pdf:PDF},
  owner = {liufenglai},
  review = {Thomas Fermi model for exchange energy},
  timestamp = {2009.06.24},
  url = {http://journals.cambridge.org/action/displayAbstract?fromPage=online&aid=2040328&fulltextType=RA&fileId=S0305004100016108}
}

@ARTICLE{fenglai_3rd_paper,
  author = {Emil Proynov, Fenglai Liu, Yihan Shao, and Jing Kong},
  title = {Improved self-consistent and resolution-of-identity approximated
	Becke'05 density functional model of nondynamic electron correlation},
  journal = {Journal of Chemical Physics},
  year = {2012},
  volume = {136},
  pages = {034102},
  doi = {10.1063/1.3676726},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/functional/emil-2012-JCP.pdf:PDF},
  owner = {liufenglai},
  timestamp = {2012.03.27}
}

@ARTICLE{ernzerhof1998generalized,
  author = {Ernzerhof, M. and Perdew, J.P.},
  title = {Generalized gradient approximation to the angle-and system-averaged
	exchange hole},
  journal = {The Journal of chemical physics},
  year = {1998},
  volume = {109},
  pages = {3313},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/functional/Generalized_gradient_approximation_to_the_angle_and_system_averaged_exchange_hole.pdf:PDF},
  owner = {liufenglai},
  timestamp = {2011.04.06}
}

@ARTICLE{TF_model_Fermi_1928,
  author = {Fermi, E},
  title = {A statistical method for the determination of some atomic properties
	and the application of this method to the theory of the periodic
	system of elements},
  journal = {Z. Physics},
  year = {1928},
  volume = {48},
  pages = {73-79},
  abstract = {The original paper in TF model given by Fermi},
  owner = {liufenglai},
  timestamp = {2009.06.30}
}

@ARTICLE{filippi:1290,
  author = {C. Filippi and C. J. Umrigar and M. Taut},
  title = {Comparison of exact and approximate density functionals for an exactly
	soluble model},
  journal = {The Journal of Chemical Physics},
  year = {1994},
  volume = {100},
  pages = {1290-1296},
  number = {2},
  abstract = {We consider a model, given by two interacting electrons in an external
	harmonic potential, that can be solved analytically for a discrete
	and infinite set of values of the spring constant. The knowledge
	of the exact electronic density allows us to construct the exact
	exchange–correlation potential and exchange–correlation energy by
	inverting the Kohn–Sham equation. The exact exchange–correlation
	potential and energy are compared with the corresponding quantities,
	obtained for the same densities, using approximate density functionals,
	namely the local density approximation and several generalized gradient
	approximations. We consider two values of the spring constant in
	order to study the system in the low correlation case (high value
	of the spring constant) and in the high correlation case (low value
	of the spring constant). In both cases, the exchange–correlation
	potentials corresponding to approximate density functionals differ
	from the exact one over the entire spatial range. The approximate
	correlation potentials bear no resemblance to the exact ones. The
	exchange energy for generalized gradient approximation functionals
	is much improved compared to the result obtained within the local
	density approximation but the correlation energy is only a little
	improved.},
  doi = {10.1063/1.466658},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/functional/Comparison_Of_Exact_And_Approximate_Density_Functionals_For_An_Exactly_Soluble_Model_Filippi_J_Phys_Chem_100_1285_1993.pdf:PDF},
  keywords = {TWOBODY PROBLEM; ELECTRONELECTRON INTERACTIONS; POTENTIALS; ANALYTICAL
	SOLUTION; SPRINGS; ELECTRON DENSITY; EXCHANGE INTERACTIONS; PERTURBATION
	THEORY; DENSITY FUNCTIONAL METHOD; ELECTRON CORRELATION; GROUND STATES;
	COMPARATIVE EVALUATIONS},
  owner = {liufenglai},
  publisher = {AIP},
  timestamp = {2009.08.26},
  url = {http://link.aip.org/link/?JCP/100/1290/1}
}

@BOOK{Peter_Fulde_electron_gas,
  title = {Electron Correlations in Molecules and Solids},
  publisher = {Springer},
  year = {2003},
  author = {Peter Fulde},
  abstract = {Electron Correlations in Molecules and Solids bridges the gap between
	quantum chemistry and solid-state theory. In the first half of the
	text new concepts are developed for treating many-body and correlation
	effects, combining standard quantum chemical methods with projection
	techniques, Greens-function methods and Monte-Carlo techniques. The
	second half deals with applications of the theory to molecules, semiconductors,
	transition metals, heavy-fermion systems, and the new high-Tc superconducti....},
  owner = {liufenglai},
  timestamp = {2009.07.13}
}

@ARTICLE{PhysRev.106.364,
  author = {Gell-Mann, Murray and Brueckner, Keith A.},
  title = {Correlation Energy of an Electron Gas at High Density},
  journal = {Phys. Rev.},
  year = {1957},
  volume = {106},
  pages = {364--368},
  number = {2},
  month = {Apr},
  abstract = {The quantity ec is defined as the correlation energy per particle
	of an electron gas expressed in rydbergs. It is a function of the
	conventional dimensionless parameter rs, where rs-3 is proportional
	to the electron density. Here ec is computed for small values of
	rs (high density) and found to be given by ec=Alnrs+C+O(rs). The
	value of A is found to be 0.0622, a result that could be deduced
	from previous work of Wigner, Macke, and Pines. An exact formula
	for the constant C is given here for the first time; earlier workers
	had made only approximate calculations of C. Further, it is shown
	how the next correction in rs can be computed. The method is based
	on summing the most highly divergent terms of the perturbation series
	under the integral sign to give a convergent result. The summation
	is performed by a technique similar to Feynman's methods in field
	theory.},
  doi = {10.1103/PhysRev.106.364},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/functional/Correlation_Energy_of_electron_gas_at_high_density_Phys_Rev_1957_106_Gell-Mann_Brueckner.pdf:PDF},
  numpages = {4},
  owner = {liufenglai},
  publisher = {American Physical Society},
  timestamp = {2009.07.17}
}

@ARTICLE{PhysRevA.34.785,
  author = {Ghosh, Swapan K. and Parr, Robert G.},
  title = {Phase-space approach to the exchange-energy functional of density-functional
	theory},
  journal = {Phys. Rev. A},
  year = {1986},
  volume = {34},
  pages = {785--791},
  number = {2},
  month = {Aug},
  abstract = {The phase-space distribution function corresponding to a ground-state
	density of a many-electron system proposed earlier [S. K. Ghosh,
	M. Berkowitz, and R. G. Parr, Proc. Natl. Acad. Sci. USA 81, 8028
	(1984)] is employed to obtain a new approximate exchange-energy functional.
	This is K[ρ]=(π/2) F ρ2(r)β(r)dr, with β(r)=1/kT(r), where T(r) is
	the local temperature previously defined; (3/2)kT(r) is the kinetic
	energy per electron at r. In Thomas-Fermi theory, β=5(3π2ρ)-2/3,
	and this formula gives (10/9) times the classical Dirac formula.
	This shows why the α parameter in Xα theory is normally close to
	((10/9))((2/3))=0.74. Numerical calculations on atoms are performed,
	giving excellent results, and the exchange hole associated with the
	new formula is studied in detail.},
  doi = {10.1103/PhysRevA.34.785},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/functional/Phase_Space_Approach_To_Exchange_Energy_Functional_Of_DFT_Ghosh_Parr_Phys_Rev_A_34_785_1986.pdf:PDF},
  numpages = {6},
  owner = {liufenglai},
  publisher = {American Physical Society},
  timestamp = {2009.08.26}
}

@ARTICLE{gorling2005orbital,
  author = {Gorling, A.},
  title = {Orbital-and state-dependent functionals in density-functional theory},
  journal = {The Journal of chemical physics},
  year = {2005},
  volume = {123},
  pages = {062203},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/functional/Gorling05.pdf:PDF},
  owner = {liufenglai},
  timestamp = {2011.12.13}
}

@ARTICLE{PhysRevB.47.13105,
  author = {Gorling, Andreas and Levy, Mel},
  title = {Correlation-energy functional and its high-density limit obtained
	from a coupling-constant perturbation expansion},
  journal = {Phys. Rev. B},
  year = {1993},
  volume = {47},
  pages = {13105--13113},
  number = {20},
  month = {May},
  doi = {10.1103/PhysRevB.47.13105},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/functional/Gorling_Levy_High_Density_Limit_Functional_With_Lamda.pdf:PDF},
  numpages = {8},
  owner = {liufenglai},
  publisher = {American Physical Society},
  timestamp = {2010.10.26}
}

@ARTICLE{B2PLYP,
  author = {Grimme, S.},
  title = {Semiempirical hybrid density functional with perturbative second-order
	correlation},
  journal = {The Journal of chemical physics},
  year = {2006},
  volume = {124},
  pages = {034108},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/functional/B2PLYP.pdf:PDF},
  owner = {liufenglai},
  timestamp = {2011.04.21}
}

@ARTICLE{Z_Phys_A_1981_302_103,
  author = {E. K. U. Gross and R. M. Dreizler},
  title = {Gradient expansion of the Coulomb exchange energy},
  journal = {Zeitschrift für Physik A Hadrons and Nuclei},
  year = {1981},
  volume = {302},
  pages = {103-106},
  number = {2},
  month = {6},
  abstract = {With the aid of the gradient expansion technique of Kirzhnits we calculate
	the lowest order inhomogenity correction to the local approximation
	of the Coulomb exchange energy density.},
  doi = {10.1007/BF01413038},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/functional/Gradient_Expansion_of_the_Coulomb_Exchange_Energy_Gross_Dreizler_Z_Phys_A_302_103_1981.pdf:PDF},
  owner = {liufenglai},
  timestamp = {2009.08.26}
}

@ARTICLE{head2008systematic,
  author = {Head-Gordon, M.},
  title = {Systematic optimization of long-range corrected hybrid density functionals},
  journal = {The Journal of chemical physics},
  year = {2008},
  volume = {128},
  pages = {084106},
  doi = {10.1063/1.2834918},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/functional/WB97-1.pdf:PDF},
  owner = {liufenglai},
  timestamp = {2010.10.22}
}

@ARTICLE{1971JPhC....4.2064H,
  author = {Hedin, L. and Lundqvist, B. I.},
  title = {Explicit local exchange-correlation potentials},
  journal = {Journal of Physics C Solid State Physics},
  year = {1971},
  volume = {4},
  pages = {2064-2083},
  month = {oct},
  abstract = {The possibilities of the Hohenberg-Kohn-Sham local density theory
	are explored in view of recent advances in the theory of the interacting
	electron gas. The authors discuss and provide numerical data for
	the effective exchange-correlation potentials mu xc for ground state
	problems and Vxc for excitation spectra. The potential mu xc(r) is
	written as a factor beta ( rho (r)), which depends on the local density
	rho (r), times the Kohn-Sham-Gaspar potential mu x=-e2kF/ pi . The
	factor beta , which is represented by a simple analytical formula,
	varies between 1 for very high densities and about 1.5 for very low
	densities, where mu xc thus approaches the Slater approximation.
	The potential Vxc is given in the form of a table. The explicit predictions
	of the approximate theories are mapped in their linearized versions.
	The theory is also developed for the case when the ion cores are
	treated separately, and the local density approximation is applied
	only to the valence electrons.},
  adsnote = {Provided by the SAO/NASA Astrophysics Data System},
  adsurl = {http://adsabs.harvard.edu/abs/1971JPhC....4.2064H},
  doi = {10.1088/0022-3719/4/14/022},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/functional/Explicit_Local_Exchange_Correlation_Potentials_Hedin_J_Phys_C_1971.pdf:PDF},
  owner = {liufenglai},
  timestamp = {2009.07.18}
}

@ARTICLE{1958_Hubbard_Expression_EXC,
  author = {Hubbard, J.},
  title = {The Description of Collective Motions in Terms of Many-Body Perturbation
	Theory. II. The Correlation Energy of a Free-Electron Gas},
  journal = {Proceedings of the Royal Society of London. Series A, Mathematical
	and Physical Sciences},
  year = {1958},
  volume = {243},
  pages = {336-352},
  number = {1234},
  abstract = {The theory developed in a previous paper is applied to calculate the
	correlation energy of a free-electron gas. The theory involves on
	cut-off and gives a uniform description of collective motion effects
	in the long-range limit and of particle motion effects in the short-range
	limit. It is shown that in the lowest order the theory agrees with
	Bohm & Pines's plasma oscillation theory in the long-range limit,
	but is inadequate in the short-range limit. The theory is approximately
	evaluated to the next order, which is correct in the short-range
	limit, and is applied to calculate the correlation energy at several
	gas densities; the results are in good agreement with those of Bohm
	& Pines.},
  copyright = {Copyright © 1958 The Royal Society},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/functional/General_Expression_Correlation_Exchange_Functional_Hubbard_1958_Proc_Roy_Soc_Lon_Ser_A_243_336.pdf:PDF},
  issn = {00804630},
  jstor_articletype = {primary_article},
  jstor_formatteddate = {Jan. 14, 1958},
  owner = {liufenglai},
  publisher = {The Royal Society},
  timestamp = {2009.07.20},
  url = {http://www.jstor.org/stable/100351}
}

@ARTICLE{PhysRevB.18.7165,
  author = {Janak, J. F.},
  title = {Proof that $\partial{E}\partial{n}=\epsilon$ in density-functional
	theory},
  journal = {Phys. Rev. B},
  year = {1978},
  volume = {18},
  pages = {7165--7168},
  number = {12},
  month = {Dec},
  abstract = {It is shown that the variation of the total energy, as constructed
	in density-functional theory, with respect to an orbital occupation
	is equal to the eigenvalue of that orbital, independent of the detailed
	form of the exchange-correlation functional. This leads to a rigorous
	connection between the ground-state energies of N- and (N+1)-particle
	systems, which is useful in the calculation of certain excitation
	energies.},
  doi = {10.1103/PhysRevB.18.7165},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/functional/Some_Proof_In_DFT_Foundamental_Janak_Phys_Rev_B_18_7165_1978.pdf:PDF},
  numpages = {3},
  owner = {liufenglai},
  publisher = {American Physical Society},
  timestamp = {2009.08.24}
}

@ARTICLE{janesko2008self,
  author = {Janesko, B.G. and Krukau, A.V. and Scuseria, G.E.},
  title = {Self-consistent generalized Kohn-Sham local hybrid functionals of
	screened exchange: Combining local and range-separated hybridization},
  journal = {The Journal of Chemical Physics},
  year = {2008},
  volume = {129},
  pages = {124110},
  number = {124110},
  abstract = {We present local hybrid functionals that incorporate a position-dependent
	admixture of short-range (screened) nonlocal exact [Hartree-Fock-type
	(HF)] exchange. We test two limiting cases: screened local hybrids
	with no long-range HF exchange and long-range-corrected local hybrids
	with 100% long-range HF exchange. Long-range-corrected local hybrids
	provide the exact asymptotic exchange-correlation potential in finite
	systems, while screened local hybrids avoid the problems inherent
	to long-range HF exchange in metals and small-bandgap systems. We
	treat these functionals self-consistently using the nonlocal exchange
	potential constructed from Kohn-Sham orbital derivatives. Generalized
	Kohn-Sham calculations with screened and long-range-corrected local
	hybrids can provide accurate molecular thermochemistry and kinetics,
	comparable to existing local hybrids of full-range exchange. Generalized
	Kohn-Sham calculations with existing full-range local hybrids provide
	results consistent with previous non-self-consistent and “localized
	local hybrid” calculations. These new functionals appear to provide
	a promising extension of existing local and range-separated hybrids.},
  doi = {10.1063/1.2980056},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/functional/SCF_XC_matrix_Gaussian_JCP_2008.pdf:PDF},
  owner = {liufenglai},
  timestamp = {2011.02.17}
}

@ARTICLE{jimenez2009assessment,
  author = {Jimenez-Hoyos, C.A. and Janesko, B.G. and Scuseria, G.E. and Staroverov,
	V.N. and Perdew, J.P.},
  title = {Assessment of a density functional with full exact exchange and balanced
	non-locality of correlation},
  journal = {Molecular Physics},
  year = {2009},
  volume = {107},
  pages = {1077--1088},
  number = {8},
  doi = {10.1080/00268970902740555},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/functional/PSTS-2.pdf:PDF},
  owner = {liufenglai},
  publisher = {Taylor \& Francis},
  timestamp = {2010.10.22}
}

@ARTICLE{johnson2008unified,
  author = {Johnson, E.R. and Becke, A.D.},
  title = {A unified density-functional treatment of dynamical, nondynamical,
	and dispersion correlations. II. Thermochemical and kinetic benchmarks},
  journal = {The Journal of chemical physics},
  year = {2008},
  volume = {128},
  pages = {124105},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/functional/Becke_nondynamical_dispersion_correlation_2008_j_chem_phys.pdf:PDF},
  owner = {liufenglai},
  timestamp = {2011.04.06}
}

@ARTICLE{kannemann2009van,
  author = {Kannemann, F.O. and Becke, A.D.},
  title = {Van der Waals Interactions in Density-Functional Theory: Rare-Gas
	Diatomics},
  journal = {Journal of Chemical Theory and Computation},
  year = {2009},
  volume = {5},
  pages = {719},
  number = {4},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/functional/pw86_vdw.pdf:PDF},
  owner = {fenglai},
  timestamp = {2012.12.05},
  url = {http://pubs.acs.org/doi/abs/10.1021/ct800522r}
}

@ARTICLE{PhysRevB.28.1809,
  author = {Langreth, David C. and Mehl, M. J.},
  title = {Beyond the local-density approximation in calculations of ground-state
	electronic properties},
  journal = {Phys. Rev. B},
  year = {1983},
  volume = {28},
  pages = {1809--1834},
  number = {4},
  month = {Aug},
  abstract = {Justification, as extensive as is possible, is given for our previously
	published nonlocal approximation for exchange and correlation. Some
	new exact limits for atoms and interfaces are obtained, as well as
	formal quantitative criteria for the validity of the local-density
	approximation and the gradient corrections to it. The scheme is applied
	to planar surface calculations, as well as to extensive self-consistent
	calculations of energies and densities in atoms. The results compare
	favorably, in every case attempted, to experimental and exact results
	that are available. A method is devised for separating exchange from
	correlation in atoms within the Kohn-Sham method, and is tested favorably
	against exact-exchange calculations. Finally, we apply these results
	to atoms using exact exchange plus our appropriately separated correlation
	expression. The results give atomic total energies to accuracies
	of ∼±0.01 Ry, and typically reduce the local-density-approximation
	error in density by an order of magnitude.},
  doi = {10.1103/PhysRevB.28.1809},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/functional/Beyond_The_LDA_In_Calculations_Of_Ground_State_Electronic_Properties_Langreth_Mehl_Phys_Rev_B_28_1809_1983.pdf:PDF},
  numpages = {25},
  owner = {liufenglai},
  publisher = {American Physical Society},
  timestamp = {2009.08.26}
}

@ARTICLE{PhysRevLett.47.446,
  author = {Langreth, David C. and Mehl, M. J.},
  title = {Easily Implementable Nonlocal Exchange-Correlation Energy Functional},
  journal = {Phys. Rev. Lett.},
  year = {1981},
  volume = {47},
  pages = {446--450},
  number = {6},
  month = {Aug},
  abstract = {An exchange-correlation functional for nonuniform electronic systems
	is developed which provides an easily implementable correction to
	the local density approximation. It is applied to metallic surface
	energies, as well as to self-consistent atomic calculations which
	include the ground-state energies of a number of atoms, plus the
	removal energies for 1s, 2s, 3s, 4s, 2p, 3p, and 3d electrons. In
	all cases tried a substantial improvement was found.},
  doi = {10.1103/PhysRevLett.47.446},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/functional/Easily_Implementable_Nonlocal_EXC_Energy_Functional_Langreth_Mehl_Phys_Rev_Lett_47_446.pdf:PDF},
  numpages = {4},
  owner = {liufenglai},
  publisher = {American Physical Society},
  timestamp = {2009.08.26}
}

@ARTICLE{PhysRevB.15.2884,
  author = {Langreth, David C. and Perdew, John P.},
  title = {Exchange-correlation energy of a metallic surface: Wave-vector analysis},
  journal = {Phys. Rev. B},
  year = {1977},
  volume = {15},
  pages = {2884--2901},
  number = {6},
  month = {Mar},
  abstract = {The exchange-correlation energy of a jellium metal surface is analyzed
	in terms of the wavelength of the fluctuations that contribute to
	it, using a three-dimensional scheme different from that used by
	other authors. It is shown that with this scheme there exists an
	exact limiting form at long wavelengths which includes all many-body
	correlations and which is independent of the surface density profile.
	The local-density approximation is formulated as a function of wavelength,
	and it is shown to be exact at short wavelength. The interpolation
	scheme between these limits, which was discussed previously, is formulated
	and checked more completely and used to calculate surface energies.},
  doi = {10.1103/PhysRevB.15.2884},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/functional/Exchange_Correlation_Energy_Of_A_Metallic_Surface_Wave_Vector_Analysis_Phys_Rev_B_Perdew_15_2884_1977.pdf:PDF},
  numpages = {17},
  owner = {liufenglai},
  publisher = {American Physical Society},
  timestamp = {2009.08.27}
}

@ARTICLE{PhysRevB.37.785,
  author = {Lee, Chengteh and Yang, Weitao and Parr, Robert G.},
  title = {Development of the Colle-Salvetti correlation-energy formula into
	a functional of the electron density},
  journal = {Phys. Rev. B},
  year = {1988},
  volume = {37},
  pages = {785--789},
  number = {2},
  month = {Jan},
  abstract = {A correlation-energy formula due to Colle and Salvetti [Theor. Chim.
	Acta 37, 329 (1975)], in which the correlation energy density is
	expressed in terms of the electron density and a Laplacian of the
	second-order Hartree-Fock density matrix, is restated as a formula
	involving the density and local kinetic-energy density. On insertion
	of gradient expansions for the local kinetic-energy density, density-functional
	formulas for the correlation energy and correlation potential are
	then obtained. Through numerical calculations on a number of atoms,
	positive ions, and molecules, of both open- and closed-shell type,
	it is demonstrated that these formulas, like the original Colle-Salvetti
	formulas, give correlation energies within a few percent.},
  doi = {10.1103/PhysRevB.37.785},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/functional/LYP_Correlation_Functional.pdf:PDF},
  numpages = {4},
  owner = {liufenglai},
  publisher = {American Physical Society},
  timestamp = {2009.08.27}
}

@ARTICLE{PhysRevA.32.2010,
  author = {Levy, Mel and Perdew, John P.},
  title = {Hellmann-Feynman, virial, and scaling requisites for the exact universal
	density functionals. Shape of the correlation potential and diamagnetic
	susceptibility for atoms},
  journal = {Phys. Rev. A},
  year = {1985},
  volume = {32},
  pages = {2010--2021},
  number = {4},
  month = {Oct},
  abstract = {By the Hellmann-Feynman theorem, the density n(r) of many electrons
	in the presence of external potential v(r) obeys the relationships
	Fd3r n(r)∇v(r)=0 and Fd3r n(r)r×∇v(r)=0. By the virial theorem, the
	interacting kinetic and electron-electron repulsion expectation values
	obey 2T[n]+Vee[n]=-Fd3r n(r)r⋅∇[δT/δn(r)+δVee/δn(r)]. The exchange
	energy functional Ex[n] and potential vx([n];r)≡δEx/δn(r) must satisfy
	Ex[n]+Fd3r n(r)r⋅∇vx([n];r)=0, while the correlation energy and potential
	must satisfy Ec[n]+Fd3r n(r)r⋅∇vc([n];r)<0. Somewhat counterintuitively,
	it is not true that T[nγ]=γ2T[n] and Vee[nγ]=γVee[n], where nγ(r)≡γ3n(γr)
	is a scaled density with scale factor γ≠1. In fact, it is impossible
	to partition the exact Hohenberg-Kohn functional into a piece that
	scales as γ2 and a piece that scales as γ, even if complete freedom
	with the partitioning is allowed. Instead there are universal scaling
	inequalities.

	For instance, T[nγ]+Vee[nγ]<γ2T[n]+ γVee[n] and T[nγ]+γVee[nγ]>γ2(T[n
	]+Vee[n]), and consequent inequalities involving Ec[n]. All the above
	virial and scaling requisites are universal in that they are independent
	of external potential and they must hold for arbitrary proper n.
	In addition, for the ground-state energy (E) and n of any atom or
	molecule at its equilibrium nuclear configuration, there is the inequality
	E<-Ts[n], where Ts is the noninteracting kinetic energy. In the closed-shell
	tight-binding limit, the correlation potential obeys Fd3r n(r)r⋅∇vc([n];r)=0,
	and so cannot be a monotonic function of r for an atom in this limit.

	Further, (∂/∂γ)Ec[nγ]‖γ=1=E c[n]+Tc[n]=-Fd3r n(r)r⋅∇vc([n];r), which
	implies that the exact Ec should be fairly insensitive to scaling.
	With the help of the ionization-potential theorem, it is argued that
	the exact vc([n];r) in an atom often has a positive part. Common
	approximations to the correlation potential are examined for their
	effects upon the highest occupied Kohn-Sham orbital energy and the
	density moment 〈r2〉, and these effects are found to be related. Further
	improvements needed in the approximate correlation potentials are
	relatively large, but not nearly so large as those recently suggested
	for the atoms Ne, Ar, Kr, and Xe: The discrepancy between theoretical
	values of 〈r2〉 from Hartree-Fock or configuration-interaction calculations,
	and experimental values from measured diamagnetic susceptibilities,
	is tentatively resolved in favor of theory.},
  doi = {10.1103/PhysRevA.32.2010},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/functional/Evaluating_The_EXC_Functional_Via_HF_Theorem_Scaling_Requisites_Levy_Perdew_Phys_Rev_A_32_2010_1985.pdf:PDF},
  numpages = {11},
  owner = {liufenglai},
  publisher = {American Physical Society},
  timestamp = {2009.08.24},
  url = {http://prola.aps.org/abstract/PRA/v32/i4/p2010_1}
}

@ARTICLE{RevModPhys.53.603,
  author = {Lieb, Elliott H.},
  title = {Thomas-fermi and related theories of atoms and molecules},
  journal = {Rev. Mod. Phys.},
  year = {1981},
  volume = {53},
  pages = {603--641},
  number = {4},
  month = {Oct},
  abstract = {This article is a summary of what is know rigorously about Thomas-Fermi
	(TF) theory with and without the Dirac and von WeizsÃ¤cker corrections.
	It is also shown that TF theory agrees asymptotically, in a certain
	sense, with nonrelativistic quantum theory as the nuclear charge
	z tends to infinity. The von WeizsÃ¤cker correction is shown to correct
	certain undesirable features of TF theory and to yield a theory in
	much better agreement with what is believed (but as yet unproved)
	to be the structure of real atoms. Many open problems in the theory
	are presented.},
  doi = {10.1103/RevModPhys.53.603},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/functional/Review_Thomas_Fermi_model_Rev_mod_Phys_53_Lieb.pdf:PDF},
  numpages = {38},
  owner = {liufenglai},
  publisher = {American Physical Society},
  review = {Thomas-Fermi model},
  timestamp = {2009.06.24}
}

@ARTICLE{PhysRev.165.18,
  author = {MA, SHANG-kENG and BRUECKNER, KEITH A.},
  title = {Correlation Energy of an Electron Gas with a Slowly Varying High
	Density},
  journal = {Phys. Rev.},
  year = {1968},
  volume = {165},
  pages = {18--31},
  number = {1},
  month = {Jan},
  abstract = {The correlation energy (the exact energy minus the Hartree-Fock energy)
	of an electron gas with a high and slowly varying density is examined.
	The term proportional to the square of the density gradient is evaluated
	by the application of perturbation theory to the external field and
	of the random-phase (or high-density) approximation to the Coulomb
	interaction. This term has the form ΔEc[ρ]=∫d3xB(ρ(x))|∇ρ(x)|2, where
	ρ(x) is the electron density. B(ρ) is found, by summing the leading
	divergent diagrams, to be [8.470×10-3+O(ρ-1 / 3lnρ)+O(ρ-1 / 3)]ρ-4
	/ 3 Ry, with the length measured in units of the Bohr radius. The
	role of the density gradient in the correlation energy problem of
	atoms is discussed.},
  doi = {10.1103/PhysRev.165.18},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/functional/Correlation_Energy_Of_An_Electron_Gas_With_Slow_Varying_High_Density_Phys_Rev_165_18_1968.pdf:PDF},
  numpages = {13},
  owner = {liufenglai},
  publisher = {American Physical Society},
  timestamp = {2009.08.26}
}

@BOOK{March_TF_model_book_1975,
  title = {Self-Consistent Fields in Atoms:Hartree and Thomas-Fermi Atoms},
  publisher = {Pergamon Press, Oxford},
  year = {1975},
  author = {Norman H. March},
  abstract = {It's some book discussing thomas fermi model, indetails},
  owner = {liufenglai},
  timestamp = {2009.06.30}
}

@ARTICLE{mori2008localization,
  author = {Mori-Sanchez, P. and Cohen, A.J. and Yang, W.},
  title = {Localization and delocalization errors in density functional theory
	and implications for band-gap prediction},
  journal = {Physical review letters},
  year = {2008},
  volume = {100},
  pages = {146401},
  number = {14},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/functional/Localization and delocalization errors in density functional theory and implications for band-gap prediction.pdf:PDF},
  issn = {1079-7114},
  owner = {liufenglai},
  publisher = {APS},
  timestamp = {2011.04.06}
}

@ARTICLE{mori2006self,
  author = {Mori-Sanchez, P. and Cohen, A.J. and Yang, W.},
  title = {Self-interaction-free exchange-correlation functional for thermochemistry
	and kinetics},
  journal = {The Journal of chemical physics},
  year = {2006},
  volume = {124},
  pages = {091102},
  doi = {10.1063/1.2179072},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/functional/MCY.pdf:PDF},
  owner = {liufenglai},
  timestamp = {2010.10.21}
}

@ARTICLE{PhysRevA.20.397,
  author = {Oliver, G. L. and Perdew, J. P.},
  title = {Spin-density gradient expansion for the kinetic energy},
  journal = {Phys. Rev. A},
  year = {1979},
  volume = {20},
  pages = {397--403},
  number = {2},
  month = {Aug},
  abstract = {Expressions for the kinetic energy T (and incidentally also for the
	exchange energy Ex) of a ground-state inhomogeneous electron gas
	as a functional of the electron density n(r→), and for n(r→) as a
	functional of the one-electron potential V(r→), are readily generalized
	to the case of two unequal spin densities n↑(r→) and n↓(r→). As an
	example the authors consider the expansions of T up to fourth order
	in the gradients of n, and of n up to fourth order in the gradients
	of V. These expansions are tested for the extreme case of one- and
	two-electron atoms. It is found that (i) The n[V] expansion contains
	serious pathologies, while the T[n] expansion leads to much more
	reasonable results when applied to either the exact density n(r→)
	or to an n(r→) obtained by minimization of the approximate total-energy
	functional E[n]. (ii) Good approximations to E and n(r→) in one-electron
	atoms are obtained only when the complete spin polarization of a
	single electron is taken into account via T[n↑, n↓]. (iii) Within
	a variational calculation, the inclusion of second- and fourth-order
	gradient corrections to the zeroth-order (Thomas-Fermi) approximation
	for T leads to systematic improvements in the analytic behavior of
	n(r→) near the nucleus. The authors also compare the local-exchange
	approximation with the local-exchange-correlation approximation in
	one- and two-electron atoms, and find that correlation should not
	be neglected.},
  doi = {10.1103/PhysRevA.20.397},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/functional/Functional_Discussion_For_Kinetic_Energy_Perdew_Phys_Rev_A_20_397_1979.pdf:PDF},
  numpages = {6},
  owner = {liufenglai},
  publisher = {American Physical Society},
  timestamp = {2009.08.24},
  url = {http://prola.aps.org/abstract/PRA/v20/i2/p397_1}
}

@ARTICLE{perdew1999accurate,
  author = {Perdew, J.P. and Kurth, S. and Zupan, A. and Blaha, P.},
  title = {Accurate density functional with correct formal properties: A step
	beyond the generalized gradient approximation},
  journal = {Physical Review Letters},
  year = {1999},
  volume = {82},
  pages = {2544--2547},
  number = {12},
  doi = {10.1103/PhysRevLett.82.2544},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/functional/PKZB.pdf:PDF},
  owner = {liufenglai},
  publisher = {APS},
  timestamp = {2010.10.22}
}

@ARTICLE{theochem_2010_static_correlation_perdew_emil,
  author = {Perdew, J.P. and Tao, J.},
  title = {When does static correlation scale to the high-density limit as exchange
	does?},
  journal = {Journal of Molecular Structure: THEOCHEM},
  year = {2010},
  volume = {943},
  pages = {19--22},
  number = {1-3},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/functional/Tao_perdew_EP09.pdf:PDF},
  issn = {0166-1280},
  owner = {liufenglai},
  publisher = {Elsevier},
  timestamp = {2011.04.04}
}

@ARTICLE{PhysRevB.33.8822,
  author = {Perdew, John P.},
  title = {Density-functional approximation for the correlation energy of the
	inhomogeneous electron gas},
  journal = {Phys. Rev. B},
  year = {1986},
  volume = {33},
  pages = {8822--8824},
  number = {12},
  month = {Jun},
  abstract = {Langreth and Mehl (LM) and co-workers have developed a useful spin-density
	functional for the correlation energy of an electronic system. Here
	the LM functional is improved in two ways: (1) The natural separation
	between exchange and correlation is made, so that the density-gradient
	expansion of each is recovered in the slowly varying limit. (2) Uniform-gas
	and inhomogeneity effects beyond the randomphase approximation are
	built in. Numerical results for atoms, positive ions, and surfaces
	are close to the exact correlation energies, with major improvements
	over the original LM approximation for the ions and surfaces.},
  doi = {10.1103/PhysRevB.33.8822},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/functional/PW86_Correlation_Functional.pdf:PDF},
  numpages = {2},
  owner = {liufenglai},
  publisher = {American Physical Society},
  timestamp = {2009.08.26}
}

@ARTICLE{PhysRevLett.55.1665,
  author = {Perdew, John P.},
  title = {Accurate Density Functional for the Energy: Real-Space Cutoff of
	the Gradient Expansion for the Exchange Hole},
  journal = {Phys. Rev. Lett.},
  year = {1985},
  volume = {55},
  pages = {1665--1668},
  number = {16},
  month = {Oct},
  abstract = {The density-gradient expansion of the fermion exchange hole is analyzed
	in real space. Unlike the local-density approximation, the second-order
	gradient-expansion approximation is found to violate two important
	properties of the exact hole: The exact hole is negative everywhere,
	and represents a deficit of one electron. Imposition of these exact
	constraints leads to an accurate new density functional for the exchange
	energy. Residual errors in the exchange energy for atoms are about
	1% of this quantity. The new functional approximation may be generalized
	to include correlation.},
  doi = {10.1103/PhysRevLett.55.1665},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/functional/Accurate_Density_Functional_For_Energy_Real_Space_Cutoff_Of_Gradient_Expansion_For_Exchange_Hole_Perdew_Phys_Rev_Lett_55_1665_1985.pdf:PDF},
  numpages = {3},
  owner = {liufenglai},
  publisher = {American Physical Society},
  timestamp = {2009.08.26}
}

@ARTICLE{PhysRevLett.77.3865,
  author = {Perdew, John P. and Burke, Kieron and Ernzerhof, Matthias},
  title = {Generalized Gradient Approximation Made Simple},
  journal = {Phys. Rev. Lett.},
  year = {1996},
  volume = {77},
  pages = {3865--3868},
  number = {18},
  month = {Oct},
  abstract = {Generalized gradient approximations (GGA's) for the exchange-correlation
	energy improve upon the local spin density (LSD) description of atoms,
	molecules, and solids. We present a simple derivation of a simple
	GGA, in which all parameters (other than those in LSD) are fundamental
	constants. Only general features of the detailed construction underlying
	the Perdew-Wang 1991 (PW91) GGA are invoked. Improvements over PW91
	include an accurate description of the linear response of the uniform
	electron gas, correct behavior under uniform scaling, and a smoother
	potential.},
  doi = {10.1103/PhysRevLett.77.3865},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/functional/GGA_Made_Simple_Phys_Rev_Lett_Perdew_Burke_77_3865_1996_ERRATA.pdf:PDF;:mine/my_literature/chemistry/quantum_chemistry/DFT/functional/GGA_Made_Simple_Phys_Rev_Lett_Perdew_Burke_77_3865_1996.pdf:PDF},
  numpages = {3},
  owner = {liufenglai},
  publisher = {American Physical Society},
  timestamp = {2009.08.26}
}

@ARTICLE{PhysRevB.54.16533,
  author = {Perdew, John P. and Burke, Kieron and Wang, Yue},
  title = {Generalized gradient approximation for the exchange-correlation hole
	of a many-electron system},
  journal = {Phys. Rev. B},
  year = {1996},
  volume = {54},
  pages = {16533--16539},
  number = {23},
  month = {Dec},
  abstract = {We construct a generalized gradient approximation (GGA) for the density
	nxc(r,r+u) at position r+u of the exchange-correlation hole surrounding
	an electron at r, or more precisely for its system and spherical
	average 〈nxc(u)〉=(4π)-1∫dΩu N-1∫d3r n(r)nxc(r,r+u). Starting from
	the second-order density gradient expansion, which involves the local
	spin densities n↑(r),n↓(r) and their gradients ∇n↑(r),∇n↓(r), we
	cut off the spurious large-u contributions to restore those exact
	conditions on the hole that the local spin density (LSD) approximation
	respects. Our GGA hole recovers the Perdew-Wang 1991 and Perdew-Burke-Ernzerhof
	GGA’s for the exchange-correlation energy, which therefore respect
	the same powerful hole constraints as LSD. When applied to real systems,
	our hole model provides a more detailed test of these energy functionals,
	and also predicts the observable electron-electron structure factor.
	© 1996 The American Physical Society.},
  doi = {10.1103/PhysRevB.54.16533},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/functional/GGA_For_Exchange_Correlation_Hole_Of_Many_Electron_System_Perdew_Burke_Wang_Phys_Rev_B_54_16533_1996.pdf:PDF},
  numpages = {6},
  owner = {liufenglai},
  publisher = {American Physical Society},
  timestamp = {2009.08.27}
}

@ARTICLE{PhysRevB.46.6671,
  author = {Perdew, John P. and Chevary, J. A. and Vosko, S. H. and Jackson,
	Koblar A. and Pederson, Mark R. and Singh, D. J. and Fiolhais, Carlos},
  title = {Atoms, molecules, solids, and surfaces: Applications of the generalized
	gradient approximation for exchange and correlation},
  journal = {Phys. Rev. B},
  year = {1992},
  volume = {46},
  pages = {6671--6687},
  number = {11},
  month = {Sep},
  abstract = {Generalized gradient approximations (GGA’s) seek to improve upon the
	accuracy of the local-spin-density (LSD) approximation in electronic-structure
	calculations. Perdew and Wang have developed a GGA based on real-space
	cutoff of the spurious long-range components of the second-order
	gradient expansion for the exchange-correlation hole. We have found
	that this density functional performs well in numerical tests for
	a variety of systems: (1) Total energies of 30 atoms are highly accurate.
	(2) Ionization energies and electron affinities are improved in a
	statistical sense, although significant interconfigurational and
	interterm errors remain. (3) Accurate atomization energies are found
	for seven hydrocarbon molecules, with a rms error per bond of 0.1
	eV, compared with 0.7 eV for the LSD approximation and 2.4 eV for
	the Hartree-Fock approximation. (4) For atoms and molecules, there
	is a cancellation of error between density functionals for exchange
	and correlation, which is most striking whenever the Hartree-Fock
	result is furthest from experiment. (5) The surprising LSD underestimation
	of the lattice constants of Li and Na by 3–4 % is corrected, and
	the magnetic ground state of solid Fe is restored. (6) The work function,
	surface energy (neglecting the long-range contribution), and curvature
	energy of a metallic surface are all slightly reduced in comparison
	with LSD. Taking account of the positive long-range contribution,
	we find surface and curvature energies in good agreement with experimental
	or exact values. Finally, a way is found to visualize and understand
	the nonlocality of exchange and correlation, its origins, and its
	physical effects.},
  doi = {10.1103/PhysRevB.46.6671},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/functional/Atoms_Molecules_Solids_Surface_Application_Of_GGA_For_Exchange_Correlation_Perdew_Phys_Rev_B_46_6671_1992.pdf:PDF},
  numpages = {16},
  owner = {liufenglai},
  publisher = {American Physical Society},
  timestamp = {2009.08.27}
}

@ARTICLE{PhysRevLett.49.1691,
  author = {Perdew, John P. and Parr, Robert G. and Levy, Mel and Balduz, Jose
	L.},
  title = {Density-Functional Theory for Fractional Particle Number: Derivative
	Discontinuities of the Energy},
  journal = {Phys. Rev. Lett.},
  year = {1982},
  volume = {49},
  pages = {1691--1694},
  number = {23},
  month = {Dec},
  doi = {10.1103/PhysRevLett.49.1691},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/functional/Perdew_PRL_1982_discontinuity.pdf:PDF},
  numpages = {3},
  owner = {liufenglai},
  publisher = {American Physical Society},
  timestamp = {2011.04.06}
}

@ARTICLE{PhysRevLett.100.136406,
  author = {Perdew, John P. and Ruzsinszky, Adrienn and Csonka, G\'abor I. and
	Vydrov, Oleg A. and Scuseria, Gustavo E. and Constantin, Lucian A.
	and Zhou, Xiaolan and Burke, Kieron},
  title = {Restoring the Density-Gradient Expansion for Exchange in Solids and
	Surfaces},
  journal = {Phys. Rev. Lett.},
  year = {2008},
  volume = {100},
  pages = {136406},
  number = {13},
  month = {Apr},
  doi = {10.1103/PhysRevLett.100.136406},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/functional/Restoring_the_Density-Gradient_Expansion_for_Exchange_in_Solids_and_Surfaces.pdf:PDF},
  numpages = {4},
  owner = {liufenglai},
  publisher = {American Physical Society},
  timestamp = {2011.04.05}
}

@ARTICLE{PhysRevA.76.040501,
  author = {Perdew, John P. and Ruzsinszky, Adrienn and Csonka, Gabor I. and
	Vydrov, Oleg A. and Scuseria, Gustavo E. and Staroverov, Viktor N.
	and Tao, Jianmin},
  title = {Exchange and correlation in open systems of fluctuating electron
	number},
  journal = {Phys. Rev. A},
  year = {2007},
  volume = {76},
  pages = {040501},
  number = {4},
  month = {Oct},
  doi = {10.1103/PhysRevA.76.040501},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/functional/perdew_open_system_of_fluctuating_electron_number.pdf:PDF},
  numpages = {4},
  owner = {liufenglai},
  publisher = {American Physical Society},
  timestamp = {2010.10.22}
}

@ARTICLE{jacob_ladder,
  author = {Perdew, John P. and Schmidt, Karla},
  title = {Jacob's ladder of density functional approximations for the exchange-correlation
	energy.},
  journal = {AIP Conference Proceedings},
  year = {2001},
  volume = {577},
  pages = {1},
  number = {1},
  abstract = {The ground-state energy and density of a many-electron system are
	often calculated by Kohn-Sham density functional theory. We describe
	a ladder of approximations for the exchange-correlation energy as
	a functional of the electron density. At the lowest rung of this
	ladder, the contribution to the energy from a volume element of 3-dimensional
	space is determined by the local density there. Higher rungs or levels
	incorporate increasingly complex ingredients constructed from the
	density or the Kohn-Sham orbitals in or around this volume element.
	We identify which additional exact conditions can be satisfied at
	each level, and discuss the extent to which the functionals at each
	level may be constructed without empirical input. We also discuss
	the research that remains to be done at the exact-exchange level,
	and present our "dreams of a final theory". "Jacob left Beer-sheba
	and went toward Haran. He came to a certain place and stayed there
	for the night, because the sun had set. Taking one},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/functional/Jacob_ladder_DFT.pdf:PDF},
  issn = {0094243X},
  keywords = {ELECTRON distribution, DENSITY functionals, ATOMIC orbitals},
  owner = {liufenglai},
  timestamp = {2011.02.14},
  url = {http://search.ebscohost.com.gate.lib.buffalo.edu/login.aspx?direct=true&db=a9h&AN=5663224&site=ehost-live&scope=site}
}

@ARTICLE{PhysRevA.78.052513,
  author = {Perdew, John P. and Staroverov, Viktor N. and Tao, Jianmin and Scuseria,
	Gustavo E.},
  title = {Density functional with full exact exchange, balanced nonlocality
	of correlation, and constraint satisfaction},
  journal = {Phys. Rev. A},
  year = {2008},
  volume = {78},
  pages = {052513},
  number = {5},
  month = {Nov},
  doi = {10.1103/PhysRevA.78.052513},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/functional/PSTS-1.pdf:PDF},
  numpages = {13},
  owner = {liufenglai},
  publisher = {American Physical Society},
  timestamp = {2010.10.21}
}

@ARTICLE{PhysRevB.45.13244,
  author = {Perdew, John P. and Wang, Yue},
  title = {Accurate and simple analytic representation of the electron-gas correlation
	energy},
  journal = {Phys. Rev. B},
  year = {1992},
  volume = {45},
  pages = {13244--13249},
  number = {23},
  month = {Jun},
  abstract = {We propose a simple analytic representation of the correlation energy
	ɛc for a uniform electron gas, as a function of density parameter
	rs and relative spin polarization ζ. Within the random-phase approximation
	(RPA), this representation allows for the rs-3/4 behavior as rs→∞.
	Close agreement with numerical RPA values for ɛc(rs,0), ɛc(rs,1),
	and the spin stiffness αc(rs)=∂2ɛc(rs, ζ=0)/δζ2, and recovery of
	the correct rslnrs term for rs→0, indicate the appropriateness of
	the chosen analytic form. Beyond RPA, different parameters for the
	same analytic form are found by fitting to the Green’s-function Monte
	Carlo data of Ceperley and Alder [Phys. Rev. Lett. 45, 566 (1980)],
	taking into account data uncertainties that have been ignored in
	earlier fits by Vosko, Wilk, and Nusair (VWN) [Can. J. Phys. 58,
	1200 (1980)] or by Perdew and Zunger (PZ) [Phys. Rev. B 23, 5048
	(1981)]. While we confirm the practical accuracy of the VWN and PZ
	representations, we eliminate some minor problems with these forms.
	We study the ζ-dependent coefficients in the high- and low-density
	expansions, and the rs-dependent spin susceptibility. We also present
	a conjecture for the exact low-density limit. The correlation potential
	μcσ(rs,ζ) is evaluated for use in self-consistent density-functional
	calculations.},
  doi = {10.1103/PhysRevB.45.13244},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/functional/Pw91_Correlation_Functional.pdf:PDF},
  numpages = {5},
  owner = {liufenglai},
  publisher = {American Physical Society},
  timestamp = {2009.08.27}
}

@ARTICLE{PhysRevB.46.12947,
  author = {Perdew, John P. and Wang, Yue},
  title = {Pair-distribution function and its coupling-constant average for
	the spin-polarized electron gas},
  journal = {Phys. Rev. B},
  year = {1992},
  volume = {46},
  pages = {12947--12954},
  number = {20},
  month = {Nov},
  abstract = {The pair-distribution function g describes physical correlations between
	electrons, while its average g¯ over coupling constant generates
	the exchange-correlation energy. The former is found from the latter
	by g=(1-a0∂/∂a0)g¯, where a0 is the Bohr radius. We present an analytic
	representation of g¯ (and hence g) in real space for a uniform electron
	gas with density parameter rs and spin polarization ζ. This expression
	has the following attractive features: (1) The exchange-only contribution
	is treated exactly, apart from oscillations we prefer to ignore.
	(2) The correlation contribution is correct in the high-density (rs→0)
	and nonoscillatory long-range (R→∞) limits. (3) The value and cusp
	are properly described in the short-range (R→0) limit. (4) The normalization
	and energy integrals are respected. The result is found to agree
	with the pair-distribution function g from Ceperley’s quantum Monte
	Carlo calculation. Estimates are also given for the separate contributions
	from parallel and antiparallel spin correlations, and for the long-range
	oscillations at a high finite density.},
  doi = {10.1103/PhysRevB.46.12947},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/functional/Pair_Distribution_Function_And_Its_Coupling_Constant_Average_For_Spin_Polarized_System_Perdew_Wang_Phys_Rev_B_46_12947_1992.pdf:PDF},
  numpages = {7},
  owner = {liufenglai},
  publisher = {American Physical Society},
  timestamp = {2009.08.25}
}

@ARTICLE{PhysRevB.33.8800,
  author = {Perdew, John P. and Yue, Wang},
  title = {Accurate and simple density functional for the electronic exchange
	energy: Generalized gradient approximation},
  journal = {Phys. Rev. B},
  year = {1986},
  volume = {33},
  pages = {8800--8802},
  number = {12},
  month = {Jun},
  abstract = {The electronic exchange energy as a functional of the density may
	be approximated as Ex[n]=Ax∫d3rn4 / 3F(s), where s=|∇n| / 2kFn, kF=(3π2n)1
	/ 3, and F(s)=(1+1.296s2+14s4+0.2s6)1 / 15. The basis for this approximation
	is the gradient expansion of the exchange hole, with real-space cutoffs
	chosen to guarantee that the hole is negative everywhere and represents
	a deficit of one electron. Unlike the previously publsihed version
	of it, this functional is simple enough to be applied routinely in
	self-consistent calculations for atoms, molecules, and solids. Calculated
	exchange energies for atoms fall within 1% of Hartree-Fock values.
	Significant improvements over other simple functionals are also found
	in the exchange contributions to the valence-shell removal energy
	of an atom and to the surface energy of jellium within the infinite
	barrier model.},
  doi = {10.1103/PhysRevB.33.8800},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/functional/PW86_Exchange_Functional.pdf:PDF},
  numpages = {2},
  owner = {liufenglai},
  publisher = {American Physical Society},
  timestamp = {2009.08.26}
}

@ARTICLE{PhysRevB.23.5048,
  author = {Perdew, J. P. and Zunger, Alex},
  title = {Self-interaction correction to density-functional approximations
	for many-electron systems},
  journal = {Phys. Rev. B},
  year = {1981},
  volume = {23},
  pages = {5048--5079},
  number = {10},
  month = {May},
  doi = {10.1103/PhysRevB.23.5048},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/functional/PerdewZunger_PRB_1981_SIC.pdf:PDF},
  numpages = {31},
  owner = {liufenglai},
  publisher = {American Physical Society},
  timestamp = {2011.01.10}
}

@ARTICLE{fenglai_2ed_paper,
  author = {Emil Proynov and Fenglai Liu and Jing Kong},
  title = {Modified Becke’05 method of nondynamic correlation in density functional
	theory with self-consistent implementation},
  journal = {Chemical Physics Letters},
  year = {2012},
  volume = {525–526},
  pages = {150 - 152},
  number = {0},
  abstract = {Becke’s B05 method for nondynamic correlation is simplified for self-consistent
	implementation. An alternative form is proposed for the nondynamic
	correlation factors that do not require solving a complicated nonlinear
	algebraic equation. The four linear parameters of B05 are re-optimized
	together with one extra parameter in a modified expression for the
	second-order same-spin energy contribution. The latter is co-linear
	with the exact-exchange energy density and does not require higher
	moments of the relaxed exchange hole. Preliminary tests of this method
	show that it leads to a slight improvement over the resolution-of-identity
	B05 results reported previously for atomization energies, and to
	a definite improvement for reaction barriers of Hydrogen abstraction.},
  doi = {10.1016/j.cplett.2011.12.069},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/functional/emil-2012-cpl.pdf:PDF},
  issn = {0009-2614},
  owner = {liufenglai},
  timestamp = {2012.03.28},
  url = {http://www.sciencedirect.com/science/article/pii/S0009261412000024}
}

@ARTICLE{Proynov2010381,
  author = {Emil Proynov and Yihan Shao and Jing Kong},
  title = {Efficient self-consistent DFT calculation of nondynamic correlation
	based on the B05 method},
  journal = {Chemical Physics Letters},
  year = {2010},
  volume = {493},
  pages = {381 - 385},
  number = {4-6},
  abstract = {Becke's B05 method of describing nondynamic electron correlation in
	Density Functional Theory is implemented self-consistently with computational
	efficiency. Important modifications of the method are proposed in
	order to make the self-consistency feasible. Resolution-of-identity
	technique is used to reduce dramatically the cost of the required
	exact-exchange energy density. The method is briefly validated on
	a variety of properties. It describes accurately for the first time
	the subtle energetics of the NO dimer, an exemplary system of strong
	nondynamic correlation. The efficient algorithm for the exact-exchange
	energy density can be applied to other functionals that use this
	quantity.},
  doi = {DOI: 10.1016/j.cplett.2010.05.029},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/functional/Emil_yihan_b05_implementation.pdf:PDF},
  issn = {0009-2614},
  owner = {liufenglai},
  timestamp = {2011.04.07},
  url = {http://www.sciencedirect.com/science/article/B6TFN-502V6YM-7/2/032b6fd7b4c46b120b0205c8f48cf2e0}
}

@ARTICLE{ruzsinszky2006spurious,
  author = {Ruzsinszky, A. and Perdew, J.P. and Csonka, G.I. and Vydrov, O.A.
	and Scuseria, G.E.},
  title = {Spurious fractional charge on dissociated atoms: Pervasive and resilient
	self-interaction error of common density functionals},
  journal = {The Journal of chemical physics},
  year = {2006},
  volume = {125},
  pages = {194112},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/functional/Spurious_fractional_charge_on_dissociated_atoms_Pervasive_and_resilient_self-interaction_error_of_common_density_functionals.pdf:PDF},
  owner = {liufenglai},
  timestamp = {2011.04.05}
}

@ARTICLE{Ruzsinszky20112,
  author = {Adrienn Ruzsinszky and John P. Perdew},
  title = {Twelve outstanding problems in ground-state density functional theory:
	A bouquet of puzzles},
  journal = {Computational and Theoretical Chemistry},
  year = {2011},
  volume = {963},
  pages = {2 - 6},
  number = {1},
  abstract = {Kohn-Sham density functional theory and its many applications constitute
	perhaps the most populated area of both physics and chemistry. The
	theory permits calculation of the ground-state density and energy
	of a many-electron system (e.g., an atom, molecule, or solid) by
	the selfconsistent solution of a one-electron Schroedinger equation.
	The theory is exact in principle for these quantities, and in practice
	the required approximations can be usefully accurate. Here, with
	few equations and without any claim of optimal selection, we present
	12 problems in density functional theory that remain to be solved,
	with an emphasis on formal problems and on the construction of approximate
	density functionals. The solutions to some of these problems could
	go a long way toward deepening understanding of the exact theory
	and toward improving the accuracy of electronic structure calculations.},
  doi = {DOI: 10.1016/j.comptc.2010.09.002},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/functional/12_questions_for_DFT_perdew.pdf:PDF},
  issn = {2210-271X},
  keywords = {Density functional theory},
  owner = {liufenglai},
  timestamp = {2011.02.11},
  url = {http://www.sciencedirect.com/science/article/B6KFD-5172701-2/2/bc6ffbccedfda6686d2a9bc8d7fd6c1d}
}

@ARTICLE{DHDF_PCCP,
  author = {Schwabe, Tobias and Grimme, Stefan},
  title = {Double-hybrid density functionals with long-range dispersion corrections:
	higher accuracy and extended applicability},
  journal = {Phys. Chem. Chem. Phys.},
  year = {2007},
  volume = {9},
  pages = {3397-3406},
  abstract = {The objective of this work is the further systematic improvement of
	the accuracy of Double-Hybrid Density Functionals (DHDF) that add
	non-local electron correlation effects to a standard hybrid functional
	by second-order perturbation theory (S. Grimme{,} {,} 2006{,} {,}
	034108). The only known shortcoming of these generally highly accurate
	functionals is an underestimation of the long-range dispersion (van
	der Waals) interactions. To correct this deficiency{,} we add a previously
	developed empirical dispersion term (DFT-D) to the energy expression
	but leave the electronic part of the functional untouched. Results
	are presented for the S22 set of non-covalent interaction energies{,}
	the G3/99 set of heat of formations and conformational energies of
	a phenylalanyl-glycyl-glycine peptide model. We furthermore propose
	seven hydrocarbon reactions with strong intramolecular dispersion
	contributions as a benchmark set for newly developed density functionals.
	In general{,} the proposed composite approach is for many chemically
	relevant properties of similar quality as high-level coupled-cluster
	treatments. A significant increase of the accuracy for non-covalent
	interactions is obtained and the corrected B2PLYP DHDF provides one
	of the lowest ever obtained Mean Absolute Deviations (MAD) for the
	S22 set (0.2-0.3 kcal mol). Unprecedented high accuracy is also obtained
	for the relative energies of peptide conformations that turn out
	to be very difficult. The significant improvements found for the
	G3/99 set (reduction of the MAD from 2.4 to 1.7 kcal mol) underline
	the importance of intramolecular dispersion effects in large molecules.
	In all tested cases the results from the standard B3LYP approach
	are also significantly improved{,} and we recommend the general use
	of dispersion corrections in DFT treatments.},
  doi = {10.1039/B704725H},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/functional/DHDF_PCCP.pdf:PDF},
  issue = {26},
  owner = {liufenglai},
  publisher = {The Royal Society of Chemistry},
  timestamp = {2011.04.22},
  url = {http://dx.doi.org/10.1039/B704725H}
}

@ARTICLE{PhysRev.81.385,
  author = {Slater, J. C.},
  title = {A Simplification of the Hartree-Fock Method},
  journal = {Phys. Rev.},
  year = {1951},
  volume = {81},
  pages = {385--390},
  number = {3},
  month = {Feb},
  abstract = {It is shown that the Hartree-Fock equations can be regarded as ordinary
	Schrödinger equations for the motion of electrons, each electron
	moving in a slightly different potential field, which is computed
	by electrostatics from all the charges of the system, positive and
	negative, corrected by the removal of an exchange charge, equal in
	magnitude to one electron, surrounding the electron whose motion
	is being investigated. By forming a weighted mean of the exchange
	charges, weighted and averaged over the various electronic wave functions
	at a given point of space, we set up an average potential field in
	which we can consider all of the electrons to move, thus leading
	to a great simplification of the Hartree-Fock method, and bringing
	it into agreement with the usual band picture of solids, in which
	all electron are assumed to move in the same field. We can further
	replace the average exchange charge by the corresponding value which
	we should have in a free-electron gas whose local density is equal
	to the density of actual charge at the position in question; this
	results in a very simple expression for the average potential field,
	which still behaves qualitatively like that of the Hartree-Fock method.
	This simplified field is being applied to problems in atomic structure,
	with satisfactory results, and is adapted as well to problems of
	molecules and solids.},
  doi = {10.1103/PhysRev.81.385},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/functional/A_Simplification_for_HF_Method_Slater_1951_81.pdf:PDF},
  numpages = {5},
  owner = {liufenglai},
  publisher = {American Physical Society},
  review = {Another paper on the exchange functional which gives the similar result
	with Dirac classic paper},
  timestamp = {2009.07.02}
}

@ARTICLE{staroverov2003comparative,
  author = {Staroverov, V.N. and Scuseria, G.E. and Tao, J. and Perdew, J.P.},
  title = {Comparative assessment of a new nonempirical density functional:
	Molecules and hydrogen-bonded complexes},
  journal = {The Journal of Chemical Physics},
  year = {2003},
  volume = {119},
  pages = {12129},
  doi = {10.1063/1.1626543},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/functional/tpssh_tables.pdf:PDF;:mine/my_literature/chemistry/quantum_chemistry/DFT/functional/tpssh.pdf:PDF},
  owner = {liufenglai},
  timestamp = {2011.03.04},
  url = {http://jcp.aip.org/resource/1/jcpsa6/v119/i23/p12129_s1?isAuthorized=no}
}

@ARTICLE{Stoll1978,
  author = {Hermann Stoll and Chrysso M. E. Pavlidou and Heinzwerner Preub},
  title = {On the calculation of correlation energies in the spin-density functional
	formalism},
  journal = {Theoretical Chemistry Accounts: Theory, Computation, and Modeling
	(Theoretica Chimica Acta)},
  year = {1978},
  volume = {49},
  pages = {143--149},
  number = {2},
  month = {September},
  abstract = {It is shown that dynamical correlation effects can be adequately treated
	using the local spin-density approximation. The computational effort
	is very small compared to CI calculations. The method is applied
	to correlation energies and ionization potentials of the atoms Li
	to Ar and binding energies of the diatomic hydrides LiH to HCl.},
  doi = {10.1007/BF00553794},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/functional/On_The_Calculation_Correlation_Energy_In_Spin_Density_Functional_Formalism_Stoll_Theoret_Chim_Acta_149_143_1978.pdf:PDF},
  keywords = {Key words Dynamical correlation - Density functional},
  owner = {liufenglai},
  publisher = {Springer Berlin / Heidelberg},
  subject_collection = {Chemistry and Materials Science},
  timestamp = {2009.09.13},
  url = {http://www.springerlink.com/content/p6l2m67764730v76/}
}

@ARTICLE{PhysRevB.54.17402,
  author = {Svendsen, P. S. and von Barth, U.},
  title = {Gradient expansion of the exchange energy from second-order density
	response theory},
  journal = {Phys. Rev. B},
  year = {1996},
  volume = {54},
  pages = {17402--17413},
  number = {24},
  month = {Dec},
  doi = {10.1103/PhysRevB.54.17402},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/functional/gradient_expansion_exchange_energy_from_LDA.pdf:PDF},
  numpages = {11},
  owner = {liufenglai},
  publisher = {American Physical Society},
  timestamp = {2011.03.07}
}

@ARTICLE{tao2003climbing,
  author = {Tao, J. and Perdew, J.P. and Staroverov, V.N. and Scuseria, G.E.},
  title = {Climbing the density functional ladder: Nonempirical meta--generalized
	gradient approximation designed for molecules and solids},
  journal = {Physical review letters},
  year = {2003},
  volume = {91},
  pages = {146401},
  number = {14},
  doi = {10.1103/PhysRevLett.91.146401},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/functional/TPSS.pdf:PDF},
  owner = {liufenglai},
  publisher = {APS},
  timestamp = {2010.10.21}
}

@ARTICLE{PhysRevA.77.012509,
  author = {Tao, Jianmin and Staroverov, Viktor N. and Scuseria, Gustavo E. and
	Perdew, John P.},
  title = {Exact-exchange energy density in the gauge of a semilocal density-functional
	approximation},
  journal = {Phys. Rev. A},
  year = {2008},
  volume = {77},
  pages = {012509},
  number = {1},
  month = {Jan},
  doi = {10.1103/PhysRevA.77.012509},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/functional/perdew_exact_exchange_energy_density_in_gauge_of_a_semilocal_DFA.pdf:PDF},
  numpages = {9},
  owner = {liufenglai},
  publisher = {American Physical Society},
  timestamp = {2010.10.21}
}

@ARTICLE{B2KPLYP,
  author = {Tarnopolsky, Alex and Karton, Amir and Sertchook, Rotem and Vuzman,
	Dana and Martin, Jan M. L.},
  title = {Double-Hybrid Functionals for Thermochemical Kinetics},
  journal = {The Journal of Physical Chemistry A},
  year = {2008},
  volume = {112},
  pages = {3-8},
  number = {1},
  note = {PMID: 18081266},
  abstract = {We propose two new double-hybrid functionals, denoted B2K-PLYP and
	mPW2K-PLYP, which yield thermochemical performance comparable to
	existing double-hybrid functionals but offer superior performance
	for barrier heights of various kinds. We show that the new functionals
	yield excellent performance for all of the following: (a) main-group
	thermochemistry; (b) main-group thermochemical kinetics; (c) late
	transition metal reactions. In addition, B2K-PLYP performs well for
	weak interactions.},
  doi = {10.1021/jp710179r},
  eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp710179r},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/functional/B2KPLYP.pdf:PDF},
  owner = {liufenglai},
  timestamp = {2011.04.22},
  url = {http://pubs.acs.org/doi/abs/10.1021/jp710179r}
}

@ARTICLE{TF_model_Thomas_1926,
  author = {Thomas, L. H.},
  title = {The calculation of atomic fields},
  journal = {Proc. Camb. Phil. Soc.},
  year = {1926},
  volume = {23},
  pages = {542-548},
  abstract = {the first paper for TF model, by Thomas},
  owner = {liufenglai},
  timestamp = {2009.06.30}
}

@ARTICLE{419940019980708,
  author = {Van Voorhis, Troy and Scuseria, Gustavo E.},
  title = {A novel form for the exchange-correlation energy functional.},
  journal = {Journal of Chemical Physics},
  year = {1998},
  volume = {109},
  pages = {400},
  number = {2},
  abstract = {Reports the development of a form based on the density matrix expansion
	for the exchange-correlation energy functional. Comparison of the
	results of the functionals; Overestimation of total energies; Derivation
	of thermochemistry using functionals without Hartree-Fock exchange.},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/functional/VS98.pdf:PDF},
  issn = {00219606},
  keywords = {DENSITY matrices, DENSITY functionals, THERMOCHEMISTRY},
  owner = {liufenglai},
  timestamp = {2010.05.12},
  url = {http://search.ebscohost.com.gate.lib.buffalo.edu/login.aspx?direct=true&db=a9h&AN=4199400&site=ehost-live&scope=site}
}

@ARTICLE{1980CaJPh..58.1200V,
  author = {Vosko, S. H. and Wilk, L. and Nusair, M.},
  title = {Accurate spin-dependent electron liquid correlation energies for
	local spin density calculations: a critical analysis},
  journal = {Canadian Journal of Physics},
  year = {1980},
  volume = {58},
  pages = {1200-1211},
  abstract = {We assess various approximate forms for the correlation energy per
	particle of the spin-polarized homogeneous electron gas that have
	frequently been used in applications of the local spin density approximation
	to the exchange-correlation energy functional. By accurately recalculating
	the RPA correlation energy as a function of electron density and
	spin polarization we demonstrate the inadequacies of the usual approximation
	for interpolating between the para- and ferro-magnetic states and
	present an accurate new interpolation formula. A Padé approximant
	technique is used to accurately interpolate the recent Monte Carlo
	results (para and ferro) of Ceperley and Alder into the important
	range of densities for atoms, molecules, and metals. These results
	can be combined with the RPA spin-dependence so as to produce a correlation
	energy for a spin-polarized homogeneous electron gas with an estimated
	maximum error of 1 mRy and thus should reliably determine the magnitude
	of non-local corrections to the local spin density approximation
	in real systems.},
  adsnote = {Provided by the SAO/NASA Astrophysics Data System},
  adsurl = {http://adsabs.harvard.edu/abs/1980CaJPh..58.1200V},
  doi = {10.1139/p80-159},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/functional/Accurate_Spin_Dependent_Electron_Liquid_Correlation_Energy_For_Local_Density_Calculations_A_Critical_Analasis_Vosko_Can_J_Phys.pdf:PDF},
  owner = {liufenglai},
  timestamp = {2009.07.17}
}

@ARTICLE{PhysRev.46.1002,
  author = {Wigner, E.},
  title = {On the Interaction of Electrons in Metals},
  journal = {Phys. Rev.},
  year = {1934},
  volume = {46},
  pages = {1002--1011},
  number = {11},
  month = {Dec},
  abstract = {The energy of interaction between free electrons in an electron gas
	is considered. The interaction energy of electrons with parallel
	spin is known to be that of the space charges plus the exchange integrals,
	and these terms modify the shape of the wave functions but slightly.
	The interaction of the electrons with antiparallel spin, contains,
	in addition to the interaction of uniformly distributed space charges,
	another term. This term is due to the fact that the electrons repell
	each other and try to keep as far apart as possible. The total energy
	of the system will be decreased through the corresponding modification
	of the wave function. In the present paper it is attempted to calculate
	this "correlation energy" by an approximation method which is, essentially,
	a development of the energy by means of the Rayleigh-Schrödinger
	perturbation theory in a power series of e2.},
  doi = {10.1103/PhysRev.46.1002},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/functional/Wigner_Lattice_On_The_Interaction_of_Eeletrons_In_Metals_Phys_Rev_1934_46.pdf:PDF},
  numpages = {9},
  owner = {liufenglai},
  publisher = {American Physical Society},
  timestamp = {2009.07.15}
}

@ARTICLE{PhysRev.46.509,
  author = {Wigner, E. and Seitz, F.},
  title = {On the Constitution of Metallic Sodium. II},
  journal = {Phys. Rev.},
  year = {1934},
  volume = {46},
  pages = {509--524},
  number = {6},
  month = {Sep},
  abstract = {The present work represents an extension to a previous development
	by the same authors, on the theory of metallic sodium. In the first
	part of this paper a completely self-consistent solution of Fock's
	equations for the sodium lattice is carried through indirectly, this
	being the approximation in which one-electron functions are employed.
	The question of the correlations between electrons with parallel
	spin is investigated quantitatively and the Fermi "zero-point energy"
	is calculated using the proper effective field. The results show
	that the electrons behave almost exactly as if they were entirely
	free, the binding energy being 9 kg cal and the lattice constant
	4.86A, as compared with the observed values 26.9 kg cal and 4.23A.
	To complete the picture, the correlations between electrons with
	anti-parallel spins are investigated in the latter part, since these
	are not included in the Fock picture. A general discussion of this
	question is presented and a quantitative treatment of its effect
	is made which yields a new binding energy of 23.2 kg cal and a lattice
	constant of 4.75A. The source of the remaining discrepancy is discussed.},
  doi = {10.1103/PhysRev.46.509},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/functional/on_the_constitution_of_metallic_sodium_2_wigner_seitz_phys_rev_1934_46.pdf:PDF},
  numpages = {15},
  owner = {liufenglai},
  publisher = {American Physical Society},
  timestamp = {2009.07.15}
}

@ARTICLE{PhysRev.43.804,
  author = {Wigner, E. and Seitz, F.},
  title = {On the Constitution of Metallic Sodium},
  journal = {Phys. Rev.},
  year = {1933},
  volume = {43},
  pages = {804--810},
  number = {10},
  month = {May},
  abstract = {Previous developments in the theory of metals may be divided clearly
	into two parts: that based principally upon the hypothesis of free
	electrons and dealing with conductivity properties, and that based
	upon calculations of valence forces and dealing with the chemical
	properties. In the present article an intermediate point of view
	is adopted and the free-electron picture is employed in an investigation
	of chemical properties of metallic sodium. The assumption is made
	that in the metal the K and L shells of an atom are not altered from
	their form in the free atom. The properties of the wave functions
	of the electrons are discussed qualitatively, first of all, and it
	is concluded that the binding energy will be positive even when the
	Pauli principle is taken account of. This is followed by a quantitative
	investigation of the energy to be associated with the lowest state.
	First of all it is shown to what extent the present picture takes
	account of the interactions of electrons with both parallel and antiparallel
	spins, and to what extent remaining effects may be neglected. Next
	a Schroedinger equation is solved in order to determine the lowest
	energy level for various values of the lattice constant. To this
	a correction is made to account for the Pauli principle and from
	the result the lattice constant, binding energy and compressibility
	are calculated with favorable results.},
  doi = {10.1103/PhysRev.43.804},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/functional/on_the_constitution_of_metallic_sodium_wigner_seitz_phys_rev_1933_43.pdf:PDF},
  numpages = {6},
  owner = {liufenglai},
  publisher = {American Physical Society},
  review = {Wigner-Seitz radius},
  timestamp = {2009.07.16}
}

@ARTICLE{zhang2009doubly,
  author = {Zhang, Y. and Xu, X. and Goddard, W.A.},
  title = {Doubly hybrid density functional for accurate descriptions of nonbond
	interactions, thermochemistry, and thermochemical kinetics},
  journal = {Proceedings of the National Academy of Sciences},
  year = {2009},
  volume = {106},
  pages = {4963},
  number = {13},
  abstract = {We develop and validate a density functional, XYG3, based on the adiabatic
	connection formalism and the Görling–Levy coupling-constant perturbation
	expansion to the second order (PT2). XYG3 is a doubly hybrid functional,
	containing 3 mixing parameters. It has a nonlocal orbital-dependent
	component in the exchange term (exact exchange) plus information
	about the unoccupied Kohn–Sham orbitals in the correlation part (PT2
	double excitation). XYG3 is remarkably accurate for thermochemistry,
	reaction barrier heights, and nonbond interactions of main group
	molecules. In addition, the accuracy remains nearly constant with
	system size.},
  doi = {10.1073/pnas.0901093106},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/functional/XYG3.pdf:PDF},
  owner = {liufenglai},
  publisher = {National Acad Sciences},
  timestamp = {2011.02.16}
}

@ARTICLE{springerlink:10.1007s002149900021,
  author = {Zhang, Yingkai and Yang, Weitao},
  title = {Perspective on “Density-functional theory for fractional particle
	number: derivative discontinuities of the energy”},
  journal = {Theoretical Chemistry Accounts: Theory, Computation, and Modeling
	(Theoretica Chimica Acta)},
  year = {2000},
  volume = {103},
  pages = {346-348},
  note = {10.1007/s002149900021},
  abstract = {This paper provides an overview of the title paper by Perdew, Parr,
	Levy and Balduz [Phys Rev Lett 49:1691 (1982)]. The title paper extended
	density functional theory to fractional electron number by an ensemble
	approach and proved that the energy is a series of straight lines
	interpolating its values at integer numbers of electrons. It also
	established that the highest-occupied exact Kohn–Sham orbital energy
	is the negative of the ionization energy, and showed that the exchange-correlation
	potential jumps by a constant as the number of electrons increases
	by an integer. These results are fundamental and continue to inspire
	developments in density functional theory.},
  affiliation = {Department of Chemistry, Duke University, Durham, NC 27708, USA US},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/functional/fractional_particle_number_theochem_account_yingkai_weitao_2000.pdf:PDF},
  issn = {1432-881X},
  issue = {3},
  keyword = {Physics and Astronomy},
  owner = {liufenglai},
  publisher = {Springer Berlin / Heidelberg},
  timestamp = {2011.04.07},
  url = {http://dx.doi.org/10.1007/s002149900021}
}

@ARTICLE{HTBH_database,
  author = {Yan Zhao and Núria González-García and Donald G. Truhlar},
  title = {Benchmark Database of Barrier Heights for Heavy Atom Transfer, Nucleophilic
	Substitution, Association, and Unimolecular Reactions and Its Use
	to Test Theoretical Methods},
  journal = {Journal of Physical Chemistry A},
  year = {2005},
  volume = {109},
  pages = {2012--2018},
  doi = {10.1021/jp045141s},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/functional/HTBH.pdf:PDF},
  owner = {liufenglai},
  timestamp = {2011.04.29}
}

@ARTICLE{zhao2006new,
  author = {Zhao, Y. and Truhlar, D.G.},
  title = {A new local density functional for main-group thermochemistry, transition
	metal bonding, thermochemical kinetics, and noncovalent interactions},
  journal = {The Journal of chemical physics},
  year = {2006},
  volume = {125},
  pages = {194101},
  doi = {10.1063/1.2370993},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/functional/M061.pdf:PDF},
  owner = {liufenglai},
  timestamp = {2010.10.21}
}

@ARTICLE{M062,
  author = {Zhao, Yan and Truhlar, Donald G.},
  title = {Density Functional for Spectroscopy:  No Long-Range Self-Interaction
	Error, Good Performance for Rydberg and Charge-Transfer States, and
	Better Performance on Average than B3LYP for Ground States},
  journal = {The Journal of Physical Chemistry A},
  year = {2006},
  volume = {110},
  pages = {13126-13130},
  number = {49},
  note = {PMID: 17149824},
  abstract = {We present a new density functional called M06-HF. The new functional
	has full Hartree−Fock exchange, and therefore it eliminates self-exchange
	interactions at long range. This leads to good performance in TDDFT
	calculations of both Rydberg and charge-transfer states. In addition,
	the functional satisfies the uniform electron gas limit, and it is
	better than the popular B3LYP functional, on average, for ground-electronic-state
	energetics.},
  doi = {10.1021/jp066479k},
  eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp066479k},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/functional/M062.pdf:PDF},
  owner = {liufenglai},
  timestamp = {2010.10.22},
  url = {http://pubs.acs.org/doi/abs/10.1021/jp066479k}
}

@ARTICLE{QUA:QUA4,
  author = {Ziesche, Paul and Tao, Jianmin and Seidl, Michael and Perdew, John
	P.},
  title = {How correlation suppresses density fluctuations in the uniform electron
	gas of one, two, or three dimensions},
  journal = {International Journal of Quantum Chemistry},
  year = {2000},
  volume = {77},
  pages = {819--830},
  number = {5},
  doi = {10.1002/(SICI)1097-461X(2000)77:5<819::AID-QUA4>3.0.CO;2-Y},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/functional/How_Correlation_Suppresses_Density_Fluctuations_in_the_Uniform_Electron_Gas_One_Two_Three_Dimensions.pdf:PDF},
  issn = {1097-461X},
  keywords = {correlation, fluctuation, uniform electron gas, reduced dimensionality,
	fragments},
  owner = {liufenglai},
  publisher = {John Wiley \& Sons, Inc.},
  timestamp = {2011.05.23},
  url = {http://dx.doi.org/10.1002/(SICI)1097-461X(2000)77:5<819::AID-QUA4>3.0.CO;2-Y}
}

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@ARTICLE{bishop:3515,
  author = {David M. Bishop and A. Macias},
  title = {Ab Initio Calculations of Harmonic Force Constants. IV. Comparison
	of Different Methods},
  journal = {The Journal of Chemical Physics},
  year = {1970},
  volume = {53},
  pages = {3515-3521},
  number = {9},
  abstract = {gradients calculation},
  doi = {10.1063/1.1674526},
  file = {:mine/my_literature/chemistry/quantum_chemistry/gradients/comparision_gradient_methods_Bishop_Macias_JCP_1970_53.pdf:PDF},
  owner = {liufenglai},
  publisher = {AIP},
  review = {only for referring. this article says that Pulay's method (1969) is
	not reliable. however, it's wrong},
  timestamp = {2009.05.26},
  url = {http://link.aip.org/link/?JCP/53/3515/1}
}

@ARTICLE{RevModPhys.45.22,
  author = {DEB, B. M.},
  title = {The Force Concept in Chemistry},
  journal = {Rev. Mod. Phys.},
  year = {1973},
  volume = {45},
  pages = {22--43},
  number = {1},
  month = {Jan},
  abstract = {Hellmann-Feymann theorem in chemistry},
  doi = {10.1103/RevModPhys.45.22},
  file = {:mine/my_literature/chemistry/quantum_chemistry/gradients/the_force_concept_in_chemistry_talking_Hellmann_Feynman_theorem.pdf:PDF},
  numpages = {21},
  owner = {liufenglai},
  publisher = {American Physical Society},
  review = {this article presents good analysis for the Hellmann-Feymann theorem
	in chemistry. worthy of reading.},
  timestamp = {2009.05.26}
}

@ARTICLE{Pulay1,
  author = {Fogarasi, G and Pulay, P},

license_type: permissive

branch_name: refs/heads/master