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@MISC{argaman-1998,
  author = {Nathan Argaman and Guy Makov},
  title = {Density Functional Theory -- an introduction},
  year = {1998},
  abstract = {Density Functional Theory (DFT) is one of the most widely used methods
	for ``ab initio'' calculations of the structure of atoms, molecules,
	crystals, surfaces, and their interactions. Unfortunately, the customary
	introduction to DFT is often considered too lengthy to be included
	in various curricula. An alternative introduction to DFT is presented
	here, drawing on ideas which are well-known from thermodynamics,
	especially the idea of switching between different independent variables.
	The central theme of DFT, i.e. the notion that it is possible and
	beneficial to replace the dependence on the external potential v(r)
	by a dependence on the density distribution n(r), is presented as
	a straightforward generalization of the familiar Legendre transform
	from the chemical potential (\mu) to the number of particles (N).
	This approach is used here to introduce the Hohenberg-Kohn energy
	functional and to obtain the corresponding theorems, using classical
	nonuniform fluids as simple examples. The energy functional for electronic
	systems is considered next, and the Kohn-Sham equations are derived.
	The exchange-correlation part of this functional is discussed, including
	both the local density approximation to it, and its formally exact
	expression in terms of the exchange-correlation hole. A very brief
	survey of various applications and extensions is included.},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/general/Density_Functional_Theory_An_Introduction.pdf:PDF},
  owner = {liufenglai},
  timestamp = {2009.07.25},
  url = {http://www.citebase.org/abstract?id=oai:arXiv.org:physics/9806013}
}

@BOOK{Bader,
  title = {Atoms in Molecules - A Quantum Theory},
  publisher = {Clarendon Press, Oxford},
  year = {1990},
  author = {R. F. W. Bader},
  abstract = {DFT Bader's theory},
  owner = {liufenglai},
  review = {good book, not reading yet.},
  timestamp = {2009.05.26}
}

@ARTICLE{2004PhST..109....9V,
  author = {von Barth, U.},
  title = {Basic Density-Functional Theory-an Overview},
  journal = {Physica Scripta Volume T},
  year = {2004},
  volume = {109},
  pages = {9-39},
  abstract = {In these notes I have given a personally flavored exposé of static
	density-functional theory (DFT). I have started from standard many-body
	physics at a very elementary level and then gradually introduced
	the basic concepts of DFT. Successively more advanced topics are
	added and at the end I even discuss a few not yet published theories.

	The discussion represents many of the personal views of the author
	and there is no attempt at being comprehensive. I fully realize that
	I am often 'unfair' in treating the achievements of other researchers.

	Many topics of standard DFT are deliberately left out like, e.g.,
	time-dependence, excitations, and magnetic or relativistic effects.},
  adsnote = {Provided by the SAO/NASA Astrophysics Data System},
  adsurl = {http://adsabs.harvard.edu/abs/2004PhST..109....9V},
  doi = {10.1238/Physica.Topical.109a00009},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/general/Basic_DFT_An_Overview_Von_Barth.pdf:PDF},
  keywords = {71.15.Mb, 71.15.Nc, 71.45.Gm},
  owner = {liufenglai},
  timestamp = {2009.07.17}
}

@BOOK{ABC_DFT,
  title = {abc of DFT},
  publisher = {http://dft.uci.edu/literature.php},
  year = {2007},
  editor = {Kieron Burke and friends},
  author = {Kieron Burke and friends},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/general/ABC_of_DFT.pdf:PDF},
  owner = {liufenglai},
  timestamp = {2011.05.22}
}

@MISC{capelle-2002,
  author = {Klaus Capelle},
  title = {A bird's-eye view of density-functional theory},
  year = {2002},
  abstract = {This paper is the outgrowth of lectures the author gave at the Physics
	Institute and the Chemistry Institute of the University of Sao Paulo
	at Sao Carlos, Brazil, and at the VIII'th Summer School on Electronic
	Structure of the Brazilian Physical Society. It is an attempt to
	introduce density-functional theory (DFT) in a language accessible
	for students entering the field or researchers from other fields.
	It is not meant to be a scholarly review of DFT, but rather an informal
	guide to its conceptual basis and some recent developments and advances.
	The Hohenberg-Kohn theorem and the Kohn-Sham equations are discussed
	in some detail. Approximate density functionals, selected aspects
	of applications of DFT, and a variety of extensions of standard DFT
	are also discussed, albeit in less detail. Throughout it is attempted
	to provide a balanced treatment of aspects that are relevant for
	chemistry and aspects relevant for physics, but with a strong bias
	towards conceptual foundations. The paper is intended to be read
	before (or in parallel with) one of the many excellent more technical
	reviews available in the literature.},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/general/A_Bird_Eye_View_of_DFT.pdf:PDF},
  owner = {liufenglai},
  timestamp = {2009.07.23},
  url = {http://www.citebase.org/abstract?id=oai:arXiv.org:cond-mat/0211443}
}

@ARTICLE{PhysRevB.49.5323,
  author = {Dal Corso, Andrea and Baroni, Stefano and Resta, Raffaele},
  title = {Density-functional theory of the dielectric constant: Gradient-corrected
	calculation for silicon},
  journal = {Phys. Rev. B},
  year = {1994},
  volume = {49},
  pages = {5323--5328},
  number = {8},
  month = {Feb},
  abstract = {We study the screening of a macroscopic electric field in a crystalline
	dielectric. Density-functional perturbation theory provides the static
	dielectric constant (or tensor) as a bulk property; we give a formulation
	which extends the local-density approximation, and specifically we
	discuss its implementation within gradient-corrected schemes. We
	briefly consider the relevance (if any) of the so-called ‘‘gap problem’’
	to static linear response. As a case study, we perform an an initio
	calculation of the dielectric constant in silicon within a popular
	gradient-corrected local-density scheme. We find that the gradient
	corrections reduce the discrepancy found so far between local-density
	predictions and experiments in covalently bonded materials. The amount
	of this reduction is sizable if the calculations are performed at
	the experimental equilibrium lattice constant of the crystal, while,
	however, it is only marginal when the calculations are carried out,
	at the calculated lattice constants, consistently within each given
	theoretical scheme.},
  doi = {10.1103/PhysRevB.49.5323},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/basical/Density_functional_theory_to_calculate_dielectric_constant_by_using_DFPT.pdf:PDF},
  numpages = {5},
  owner = {liufenglai},
  publisher = {American Physical Society},
  timestamp = {2009.11.25}
}

@ARTICLE{Ernzerhof1996499,
  author = {Matthias Ernzerhof},
  title = {Construction of the adiabatic connection},
  journal = {Chemical Physics Letters},
  year = {1996},
  volume = {263},
  pages = {499 - 506},
  number = {3-4},
  abstract = {Two models for the change in the [lambda]-dependent exchange-correlation
	energy upon atomization [Delta]Exc,[lambda] = Exc[lambda]atoms -
	Exc[lambda]molecule are proposed, where . The wavefunction [psi][lambda]
	yields the ground-state density [varrho] adn mininizes . These models
	([Delta]Exc,[lambda]model) make use of the exact Ex and generalized
	gradient approximations (GGAs) to Exc. The construction of the simplest
	model is verified by calculating the exact d[Delta]Exc,[lambda]/d[lambda][lambda]=0
	from density functional pertubation theory and comparing it to d[Delta]Exc,
	[lambda]model/d[lambda][lambda]=0. For systems with strong static
	correlations, explicit inclusion of d[Delta]Exc,[lambda]/d[lambda][lambda]=0
	further improves the approximation to [Delta]Exc, [lambda]. Atomization
	energies calculated from [Delta]Exc,[lambda]model show a significant
	improvement over GGA.},
  doi = {DOI: 10.1016/S0009-2614(96)01225-0},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/basical/Construction_of_the_Adiabatic_Connection_Matthias_Ernzerhof_CPL_263_499_1996.pdf:PDF},
  issn = {0009-2614},
  owner = {liufenglai},
  timestamp = {2009.09.02},
  url = {http://www.sciencedirect.com/science/article/B6TFN-3VRTGSS-T/2/5b7fdd8000bac655d4d3600bac581b89}
}

@ARTICLE{PhysRevA.52.1096,
  author = {Gonze, Xavier},
  title = {Adiabatic density-functional perturbation theory},
  journal = {Phys. Rev. A},
  year = {1995},
  volume = {52},
  pages = {1096--1114},
  number = {2},
  month = {Aug},
  abstract = {The treatment of adiabatic perturbations within density-functional
	theory is examined, at arbitrary order of the perturbation expansion.
	Due to the extremal property of the energy functional, standard variation-perturbation
	theorems can be used. The different methods (Sternheimer equation,
	extremal principle, Green’s function, and sum over state) for obtaining
	the perturbation expansion of the wave functions are presented. The
	invariance of the Hilbert space of occupied wave functions with respect
	to a unitary transformation leads to the definition of a ‘‘parallel-transport-gauge’’
	and a ‘‘diagonal-gauge’’ perturbation expansion. Then, the general
	expressions are specialized for the second, third, and fourth derivative
	of the energy, with an example of application of the method up to
	third order.},
  doi = {10.1103/PhysRevA.52.1096},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/basical/Density_functional_perturbation_theory_1995.pdf:PDF},
  numpages = {18},
  owner = {liufenglai},
  publisher = {American Physical Society},
  timestamp = {2009.11.25}
}

@ARTICLE{PhysRevA.50.196,
  author = {Gorling, Andreas and Levy, Mel},
  title = {Exact Kohn-Sham scheme based on perturbation theory},
  journal = {Phys. Rev. A},
  year = {1994},
  volume = {50},
  pages = {196--204},
  number = {1},
  month = {Jul},
  abstract = {An exact formal Kohn-Sham scheme is derived with the help of perturbation
	theory. Through the introduction of a basis set this Kohn-Sham scheme
	can be used to perform, in principle, exact Kohn-Sham calculations.
	As a demonstration, only zeroth- and first-order terms in the underlying
	perturbation theory are considered. As a result an exact basis set
	‘‘exchange-only’’ method is obtained. The presented perturbation
	theory expansions of the exchange-correlation energy and potential
	may serve as a starting point for the development of new approximate
	exchange-correlation functionals based on Kohn-Sham orbitals and
	eigenvalues and may be used to check conventional exchange-correlation
	functionals. The formal structures of the ab initio and the introduced
	density-functional treatment of electronic systems are compared.},
  doi = {10.1103/PhysRevA.50.196},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/basical/Exact_Kohn_Sham_Scheme_Based_on_Perturbation_Theory_Levy_Gorling_Physical_Review_A_1994_50.pdf:PDF},
  numpages = {8},
  owner = {liufenglai},
  publisher = {American Physical Society},
  review = {very interesting, however; have not reading yet.},
  timestamp = {2009.05.27}
}

@ARTICLE{PhysRevB.13.4274,
  author = {Gunnarsson, O. and Lundqvist, B. I.},
  title = {Exchange and correlation in atoms, molecules, and solids by the spin-density-functional
	formalism},
  journal = {Phys. Rev. B},
  year = {1976},
  volume = {13},
  pages = {4274--4298},
  number = {10},
  month = {May},
  abstract = {The aim of this paper is to advocate the usefulness of the spin-density-functional
	(SDF) formalism. The generalization of the Hohenberg-Kohn-Sham scheme
	to and SDF formalism is presented in its thermodynamic version. The
	ground-state formalism is extended to more general Hamiltonians and
	to the lowest excited state of each symmetry. A relation between
	the exchange-correlation functional and the pair correlation function
	is derived. It is used for the interpretation of approximate versions
	of the theory, in particular the local-spin-density (LSD) approximation,
	which is formally valid only in the limit of slow and weak spatial
	variation in the density. It is shown, however, to give good account
	for the exchange-correlation energy also in rather inhomogeneous
	situations, because only the spherical average of the exchange-correlation
	hole influences this energy, and because it fulfills the sum rule
	stating that this hole should contain only one charge unit. A further
	advantage of the LSD approximation is that it can be systematically
	improved. Calculations on the homogeneous spin-polarized electron
	liquid are reported on. These calculations provide data in the form
	of interpolation formulas for the exchange-correlation energy and
	potentials, to be used in the LSD approximation. The ground-state
	properties are obtained from the Galitskii-Migdal formula, which
	relates the total energy to the one-electron spectrum, obtained with
	a dynamical self-energy. The self-energy is calculated in an electron-plasmon
	model where the electron is assumed to couple to one single mode.
	The potential for excited states is obtained by identifying the quasiparticle
	peak in the spectrum. Correlation is found to significantly weaken
	the spin dependence of the potentials, compared with the result in
	the Hartree-Fock approximation. Charge and spin response functions
	are calculated in the long-wavelength limit. Correlation is found
	to be very important for properties which involve a change in the
	spinpolarization. For atoms, molecules, and solids the usefulness
	of the SDF formalism is discussed. In order to explore the range
	of applicability, a few applications of the LSD approximation are
	made on systems for which accurate solutions exist. The calculated
	ionization potentials, affinities, and excitation energies for atoms
	propose that the valence electrons are fairly well described, a typical
	error in the ionization energy being 1/2 eV. The exchange-correlation
	holes of two-electron ions are discussed. An application to the hydrogen
	molecule, using a minimum basis set, shows that the LSD approximation
	gives good results for the energy curve for all separations studied,
	in contrast to the spin-independent local approximation. In particular,
	the error in the binding energy is only 0.1 eV, and bond breaking
	is properly described. For solids, the SDF formalism provides a framework
	for band models of magnetism. An estimate of the splitting between
	spin-up and spin-down energy bands of a ferromagnetic transition
	metal shows that the LSD approximation gives a correction of the
	correct sign and order of magnitude to published Xα results. To stimulate
	further use of the SDF formalism in the LSD approximation, the paper
	is self-contained and describes the necessary formulas and input
	data for the potentials.},
  doi = {10.1103/PhysRevB.13.4274},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/basical/Adiabatic_Connection_Gunnarsson_1976.pdf:PDF},
  numpages = {24},
  owner = {liufenglai},
  publisher = {American Physical Society},
  timestamp = {2009.09.02}
}

@INCOLLECTION{Jose_Electron_Gas_Lecture_In_Physics_1983,
  author = {José Luis Gázquez},
  title = {Electron gas models and density functional theory},
  booktitle = {Density Functional Theory},
  publisher = {Springer Berlin / Heidelberg},
  year = {1983},
  volume = {187},
  series = {Lecture Notes in Physics},
  abstract = {A functional for representing the kinetic and exchange energies of
	the ground state of an N electron atom or ion in terms of its electron
	density is derived by: (1) considering explicitly the variation of
	the charge density in an atom, and (2) approximating the pair correlation
	function for parallel spin electrons by that of a uniform free-electron
	gas, but including the corrections to the momentum at the Fermi level
	and the appropriate boundary conditions that result from taking into
	account that the number of electrons in an atom is finite. The first
	consideration leads in a natural way to the full Weizsacker correction
	in the kinetic energy expression, while the second consideration
	yields the Thomas-Fermi term (kinetic) and the Dirac plus the Fermi-Amaldi
	terms (exchange) multiplied by different functions of N. The quality
	of such functional is analyzed using Hartree-Fock densities.},
  doi = {10.1007/3-540-12721-6_7},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/general/Electron_GAS_Model_And_DFT.pdf:PDF},
  owner = {liufenglai},
  timestamp = {2009.07.24},
  url = {http://www.springerlink.com/content/y487l20x9118l085/?p=b080324f33de4cd9892402adb4068537&pi=6}
}

@BOOK{Fundamentals_of_Density_Functional_Theory,
  title = {Fundamentals of density functional theory},
  publisher = {Teubner},
  year = {1996},
  author = {Eschrig H.},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/general/Eschrig H. Fundamentals of density functional theory (Teubner, 1996)(T)(205s)_PQm_.djvu:Djvu},
  owner = {liufenglai},
  timestamp = {2009.07.24}
}

@ARTICLE{PhysRevA.29.1648,
  author = {Harris, J.},
  title = {Adiabatic-connection approach to Kohn-Sham theory},
  journal = {Phys. Rev. A},
  year = {1984},
  volume = {29},
  pages = {1648--1659},
  number = {4},
  month = {Apr},
  abstract = {The Kohn-Sham method for energy calculation in inhomogeneous electron
	systems relies on a comparison of functionals describing interacting
	and noninteracting electrons. An alternate approach draws the link
	between interacting and noninteracting systems explicitly, via an
	adiabatic connection of eigenstates. This adiabatic-connection scheme
	eliminates the "Fermi-statistics" problem and provides partial answers
	to some other conceptual difficulties that arise when the Kohn-Sham
	method is applied in practice. In addition, dimensional arguments
	can be given that justify the use of local-density approximations
	for exchange and correlation within the adiabatic connection framework.
	These arguments do not involve a "slowly varying" assumption and
	are valid for any system, however inhomogeneous.},
  doi = {10.1103/PhysRevA.29.1648},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/basical/Adiabatic_Connections_Approach_For_KS_Theory_Harris_Phys_Rev_A_29_1648_1984.pdf:PDF},
  numpages = {11},
  owner = {liufenglai},
  publisher = {American Physical Society},
  timestamp = {2009.09.02}
}

@ARTICLE{0305-4608-4-8-013,
  author = {J Harris and R O Jones},
  title = {The surface energy of a bounded electron gas},
  journal = {Journal of Physics F: Metal Physics},
  year = {1974},
  volume = {4},
  pages = {1170-1186},
  number = {8},
  abstract = {An exact expression for the exchange and correlation energy of an
	inhomogeneous electron gas, as defined by Hohenberg, Kohn and Sham
	(1966), is derived. This expression is separated into exchange and
	correlation terms and a formula linking the surface exchange energy
	of a half space to the Kohn-Sham one electron potential follows without
	approximation. For an infinite barrier model, the local density approximation
	gives a surface exchange energy 50\% greater than the exact value,
	a large and previously unsuspected error. An exact evaluation of
	the surface correlation energy is not feasible, but the authors argue
	that the dominant contribution, arising from the difference in zero
	point energy between bounded and unbounded systems, can be estimated
	using a simple model. Numerical results, not dependent on the introduction
	of arbitrary plasmon wavevector cutoffs, give surface correlation
	energies larger than Lang and Kohn (1970), who work from a local
	formula, by a factor of six.},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/basical/Surface_Energy_Of_Bounded_Electron_Gas_Adiabatic_Connection_Harris_1974.pdf:PDF},
  owner = {liufenglai},
  timestamp = {2009.09.02},
  url = {http://stacks.iop.org/0305-4608/4/1170}
}

@ARTICLE{HK1,
  author = {Hohenberg, P. and Kohn, W.},
  title = {Inhomogeneous Electron Gas},
  journal = {Phys. Rev.},
  year = {1964},
  volume = {136},
  pages = {B864--B871},
  number = {3B},
  month = {Nov},
  abstract = {HK theorem},
  doi = {10.1103/PhysRev.136.B864},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/basical/HK_theorem.pdf:PDF},
  numpages = {7},
  owner = {liufenglai},
  publisher = {American Physical Society},
  review = {setting up the foundation for DFT},
  timestamp = {2009.05.26}
}

@ARTICLE{RevModPhys.61.689,
  author = {Jones, R. O. and Gunnarsson, O.},
  title = {The density functional formalism, its applications and prospects},
  journal = {Rev. Mod. Phys.},
  year = {1989},
  volume = {61},
  pages = {689--746},
  number = {3},
  month = {Jul},
  abstract = {A scheme that reduces the calculations of ground-state properties
	of systems of interacting particles exactly to the solution of single-particle
	Hartree-type equations has obvious advantages. It is not surprising,
	then, that the density functional formalism, which provides a way
	of doing this, has received much attention in the past two decades.
	The quality of the energy surfaces calculated using a simple local-density
	approximation for exchange and correlation exceeds by far the original
	expectations. In this work, the authors survey the formalism and
	some of its applications (in particular to atoms and small molecules)
	and discuss the reasons for the successes and failures of the local-density
	approximation and some of its modifications.},
  doi = {10.1103/RevModPhys.61.689},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/general/DFT_Formalism_Its_Applications_And_Prospects.pdf:PDF},
  numpages = {57},
  owner = {liufenglai},
  publisher = {American Physical Society},
  timestamp = {2009.07.17}
}

@BOOK{Koch,
  title = {A Chemist's Guide to Density Functional Theory},
  publisher = {Wiley},
  year = {2000},
  author = {Wolfram Koch and Max C. Holthausen},
  abstract = {DFT},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/general/A_Chemist_Guide_to_Density_Functional_Theory_2ed.pdf:PDF},
  owner = {liufenglai},
  review = {very good DFT introduction materials},
  timestamp = {2009.05.26}
}

@INBOOK{DFT_Basics_New_Trends_and_Applications,
  chapter = {26},
  pages = {532–568},
  title = {Density Functional Theory: Basics, New Trends and Applications},
  publisher = {John Wiley \& Sons},
  year = {2003},
  author = {J. Kohanoff and N.I. Gidopoulos},
  volume = {2},
  booktitle = {Handbook of Molecular Physics and Quantum Chemistry},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/general/Density_Functional_Theory_Basics_New_Trends_And_Applications.pdf:PDF},
  owner = {liufenglai},
  timestamp = {2009.08.24}
}

@ARTICLE{kohn1996density,
  author = {Kohn, W. and Becke, A.D. and Parr, R.G.},
  title = {Density functional theory of electronic structure},
  journal = {The Journal of Physical Chemistry},
  year = {1996},
  volume = {100},
  pages = {12974--12980},
  number = {31},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/basical/Kohn_Becke_general_article.pdf:PDF},
  issn = {0022-3654},
  owner = {liufenglai},
  publisher = {ACS Publications},
  timestamp = {2011.04.04}
}

@ARTICLE{HK2,
  author = {Kohn, W. and Sham, L. J.},
  title = {Self-Consistent Equations Including Exchange and Correlation Effects},
  journal = {Phys. Rev.},
  year = {1965},
  volume = {140},
  pages = {A1133--A1138},
  number = {4A},
  month = {Nov},
  abstract = {KS equation},
  doi = {10.1103/PhysRev.140.A1133},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/basical/KS_Equation.pdf:PDF},
  numpages = {5},
  owner = {liufenglai},
  publisher = {American Physical Society},
  review = {setting up the Kohn-Sham equation},
  timestamp = {2009.05.26}
}

@ARTICLE{PhysRevA.43.4637,
  author = {Levy, Mel},
  title = {Density-functional exchange correlation through coordinate scaling
	in adiabatic connection and correlation hole},
  journal = {Phys. Rev. A},
  year = {1991},
  volume = {43},
  pages = {4637--4646},
  number = {9},
  month = {May},
  abstract = {The exact exchange-correlation functional Exc[n] must be approximated
	in density-functional theory for the computation of electronic properties.
	By the coupling-constant integration (adiabatic-connection) formula
	we know that Exc[n]=F01(Veeα[n]-U[n])dα, where Veeα[n] is the electron-electron
	repulsion energy of Ψnmin,α, which is that wave function that yields
	the density n and minimizes 〈T^+αV^ee〉. Here α is the coupling constant.
	Consequently, knowledge of the behavior of Veeα[n] as a function
	of α ensures knowledge of Exc[n]. With this in mind and for the purpose
	of approximating Exc, it was previously established that (∂Veeα/∂α)≤0.
	The present paper reveals that Veeα[n]=αVee1[n1/α], where nβ(x,y,z)=β3n(βx,βy,βz),
	and where β is a coordinate scale factor.

	In other words, knowledge of Vee1[n] implies knowledge of Veeα[n]
	for all α. Alternatively, knowledge of Veeα[n] for some small α implies
	knowledge of all of the Veeα[n]. In any case, any viable approximation
	to Veeα[n] should be made to satisfy the above displayed equality.
	Analogous conclusions hold for the second-order density matrix, the
	pair-correlation function, the exchange-correlation hole, and the
	correlation component of the exchange-correlation hole, etc. For
	example, ρxc([n,α];r1,r2)=α3ρxc([n1/α,1]; αr1,αr2), where ρxc([n,α];
	r1,r2) is the exact exchange-correlation hole of Ψnmin,α.

	(A corresponding expression holds for the correlation hole alone.)
	Further, when n belongs to a noninteracting ground state that is
	nondegenerate, then limα→0 Veeα[n]=A[n]+fn(α)B[n]+..., where fn(α)
	must vanish at least as rapidly as α, and limλ→∞ Ec[nλ]>-∞, where
	Ec[n]=Exc[n]- limγ→∞ γ-1Exc[nγ], and where Ec is a familiar exact
	density-functional ‘‘correlation energy.’’ In contrast, in the local-density
	approximation and in certain nonlocal approximations, fn(α) is replaced
	by a function that goes as α[ln(α-1)], α→0, and Ec is replaced by
	a functional that is unbounded as λ→∞. Further, limλ→∞ Exc[nλx]>-∞
	and limλ→∞ Ex[nλx]>-∞, which are also not generally satisfied by
	common approximations. Here nλx(x,y,z)=λn(λx,y,z) and Ex is a familiar
	exact density-functional ‘‘exchange energy.’’ Finally, comparison
	is made between Ec and the traditional quantum-mechanical correlation
	energy, which is expressed exactly as a functional of the Hartree-Fock
	density.},
  doi = {10.1103/PhysRevA.43.4637},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/basical/Density_Functional_Exchange_Correlation_Through_Coordinate_Scaling_In_Adiabatic_Connection_And_Correlation_Hole_Levy_Phy_Rev_A_43_4637_1991.pdf:PDF},
  numpages = {9},
  owner = {liufenglai},
  publisher = {American Physical Society},
  timestamp = {2009.09.02}
}

@ARTICLE{levy2,
  author = {Levy, Mel},
  title = {Electron densities in search of Hamiltonians},
  journal = {Phys. Rev. A},
  year = {1982},
  volume = {26},
  pages = {1200--1208},
  number = {3},
  month = {Sep},
  abstract = {Levy Constrant Search},
  doi = {10.1103/PhysRevA.26.1200},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/basical/Levy_Physical_Review_A_26_1982.pdf:PDF},
  numpages = {8},
  owner = {liufenglai},
  publisher = {American Physical Society},
  review = {Further paper on the Levy Search. however, have not read it so far.
	for referring},
  timestamp = {2009.05.26}
}

@ARTICLE{levy1,
  author = {Mel Levy},
  title = {Universal variational functionals of electron densities, first-order
	density matrices, and natural spin-orbitals and solution of the v-representability
	problem},
  journal = {Proc. Natl. Acad. Sci. USA},
  year = {1979},
  volume = {76},
  pages = {6062-6065},
  number = {12},
  abstract = {Levy constranit search},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/basical/Levy_constraint_search.pdf:PDF},
  owner = {liufenglai},
  review = {setting up the basical Levy constranit search in DFT theory},
  timestamp = {2009.05.26},
  url = {http://www.pnas.org/content/76/12/6062.abstract#cited-by}
}

@ARTICLE{Lowdin1,
  author = {Lowdin, Per-Olov},
  title = {Quantum Theory of Many-Particle Systems. I. Physical Interpretations
	by Means of Density Matrices, Natural Spin-Orbitals, and Convergence
	Problems in the Method of Configurational Interaction},
  journal = {Phys. Rev.},
  year = {1955},
  volume = {97},
  pages = {1474--1489},
  number = {6},
  month = {Mar},
  abstract = {Density Matrix Theory Foundation Paper},
  doi = {10.1103/PhysRev.97.1474},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/density_matrix/lowdin_1955_1.pdf:PDF},
  numpages = {15},
  owner = {liufenglai},
  publisher = {American Physical Society},
  timestamp = {2009.05.26}
}

@ARTICLE{Lowdin2,
  author = {Lowdin, Per-Olov},
  title = {Quantum Theory of Many-Particle Systems. II. Study of the Ordinary
	Hartree-Fock Approximation},
  journal = {Phys. Rev.},
  year = {1955},
  volume = {97},
  pages = {1490--1508},
  number = {6},
  month = {Mar},
  abstract = {Density Matrix Theory Foundation Paper},
  doi = {10.1103/PhysRev.97.1490},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/density_matrix/lowdin_1955_2.pdf:PDF},
  numpages = {18},
  owner = {liufenglai},
  publisher = {American Physical Society},
  timestamp = {2009.05.26}
}

@ARTICLE{Lowdin3,
  author = {Lowdin, Per-Olov},
  title = {Quantum Theory of Many-Particle Systems. III. Extension of the Hartree-Fock
	Scheme to Include Degenerate Systems and Correlation Effects},
  journal = {Phys. Rev.},
  year = {1955},
  volume = {97},
  pages = {1509--1520},
  number = {6},
  month = {Mar},
  abstract = {Density Matrix Theory Foundation Paper},
  doi = {10.1103/PhysRev.97.1509},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/density_matrix/lowdin_1955_3.pdf:PDF},
  numpages = {11},
  owner = {liufenglai},
  publisher = {American Physical Society},
  timestamp = {2009.05.26}
}

@BOOK{weitaoYang,
  title = {Density-Functional Theory of Atoms and Molecules},
  publisher = {Oxford University Press},
  year = {1989},
  author = {Robert G. Parr and Weitao Yang},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/general/Density-Functional Theory of Atoms and Molecules.djvu:Djvu},
  owner = {liufenglai},
  review = {very important book on the foundamental theory for the DFT},
  timestamp = {2009.05.26}
}

@INCOLLECTION{Self_Interaction_Correction,
  author = {John P. Perdew},
  title = {Self-interaction correction},
  booktitle = {Density Functional Theory},
  publisher = {Springer Berlin / Heidelberg},
  year = {1983},
  volume = {187},
  series = {Lecture Notes in Physics},
  doi = {10.1007/3-540-12721-6_5},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/general/Self_Interaction_Correlation.pdf:PDF},
  owner = {liufenglai},
  timestamp = {2009.07.24},
  url = {http://www.springerlink.com/content/f6wx7786806w7944/?p=cc26028335de4043a28a4a803faa72b0&pi=2}
}

@BOOK{Gross_DFT,
  title = {Density functional theory},
  publisher = {Springer},
  year = {1990},
  author = {Dreizler R.M. and Gross E.K.U.},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/general/Dreizler_Gross_DFT.djvu:Djvu},
  owner = {liufenglai},
  review = {foundamental book for DFT reading, concentrating on physists interestings},
  timestamp = {2009.09.04}
}

@ARTICLE{Savin2003,
  author = {Savin, A. and Colonna, F. and Pollet, R.},
  title = {Adiabatic connection approach to density functional theory of electronic
	systems},
  journal = {International Journal of Quantum Chemistry},
  year = {2003},
  volume = {93},
  pages = {166--190},
  number = {3},
  abstract = {Using recent calculations we review some well-known aspects of density
	functional theory: the Hohenberg-Kohn theorems, the Kohn-Sham method,
	the adiabatic connection, and the approximations of local nature.
	Emphasis is put upon using model Hamiltonians, of which the noninteracting
	or the physical ones are just particular cases. The model Hamiltonians
	allow us to produce multireference density functional theory and
	continuously switch to the physical system. {\textcopyright} 2003
	Wiley Periodicals, Inc. Int J Quantum Chem 93: 166-190, 2003},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/basical/Adiabatic_Connection_Approach_To_DFT_of_Electronic_System_Savin_Colonna_Pollet_Int_J_Quan_Chem_93_166_2003.pdf:PDF},
  issn = {1097-461X},
  owner = {liufenglai},
  timestamp = {2009.09.02},
  url = {http://dx.doi.org/10.1002/qua.10551}
}

@ARTICLE{yang:10107,
  author = {Weitao Yang},
  title = {Generalized adiabatic connection in density functional theory},
  journal = {The Journal of Chemical Physics},
  year = {1998},
  volume = {109},
  pages = {10107-10110},
  number = {23},
  abstract = {A generalized adiabatic connection is developed for density functional
	theory. The method extends the well-known adiabatic connection formula
	and provides a general link between the Kohn–Sham and the physical
	system. When the complimentary error function is used as a special
	case, the expression for the exchange-correlation functional does
	not have the 1/r12 Coulomb component. The exact contributions from
	the physical system and the noninteracting system are established:
	The physical system limit has a dominant contribution, while the
	noninteracting system limit has no contribution.},
  doi = {10.1063/1.477701},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/basical/Generalized_Adiabatic_Connection_In_DFT_JCP_109_1998_WeitaoYang.pdf:PDF},
  keywords = {density functional theory},
  owner = {liufenglai},
  publisher = {AIP},
  timestamp = {2009.09.02},
  url = {http://link.aip.org/link/?JCP/109/10107/1}
}

@MASTERSTHESIS{master_thesis_zhangyu,
  author = {Yu Zhang},
  title = {Numerical Tests to Several DFT Functionals},
  school = {Peking University},
  year = {2002},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/general/Zhangyu_BeiDa.pdf:PDF},
  owner = {liufenglai},
  timestamp = {2009.11.22}
}

@PROCEEDINGS{DFT_PAPERS_GATHERING,
  title = {A Primer in Density Functional Theory},
  year = {2003},
  volume = {620},
  series = {Lecture Notes in Physics},
  publisher = {Springer Berlin / Heidelberg},
  doi = {10.1007/3-540-37072-2},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/general/Lecturenotesinphysicsdensityfunctionaltheory.pdf:PDF},
  isbn = {978-3-540-03083-6},
  issn = {1616-6361},
  owner = {liufenglai},
  subject_collection = {Physics and Astronomy},
  timestamp = {2009.06.22},
  url = {http://www.springerlink.com/content/k75113533545/}
}

@PROCEEDINGS{Density_Functional_Theory_I,
  title = {Density Functional Theory I},
  year = {1996},
  volume = {180},
  series = {Topics in Current Chemistry},
  publisher = {Springer Berlin / Heidelberg},
  doi = {10.1007/3-540-61091-X},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/general/Density_Functional_Theory_I.pdf:PDF},
  isbn = {978-3-540-61091-5},
  issn = {0340-1022 (Print) 1436-5049 (Online)},
  owner = {liufenglai},
  subject_collection = {Chemistry and Materials Science},
  timestamp = {2009.07.24},
  url = {http://www.springerlink.com/content/xqt7766n4773/}
}

@PROCEEDINGS{Density_Functional_Theory_III,
  title = {Density Functional Theory {III}},
  year = {1996},
  volume = {182},
  series = {Topics in Current Chemistry},
  publisher = {Springer Berlin / Heidelberg},
  doi = {10.1007/3-540-61132-0},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/general/Density_Functional_Theory_III.pdf:PDF},
  isbn = {978-3-540-61132-5},
  issn = {0340-1022 (Print) 1436-5049 (Online)},
  owner = {liufenglai},
  subject_collection = {Chemistry and Materials Science},
  timestamp = {2009.07.24},
  url = {http://www.springerlink.com/content/l03g24437276/}
}

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@ARTICLE{Davidson1998,
  author = {Davidson, Ernest R.},
  title = {How robust is present-day DFT?},
  journal = {International Journal of Quantum Chemistry},
  year = {1998},
  volume = {69},
  pages = {241--245},
  number = {3},
  abstract = {Examples are given showing that present-day density functional theory
	(DFT) functionals give useful results for neutral closed-shell molecules
	of low atomic number. For high Z, high charge, or systems with large
	configuration mixing, present functionals are less useful.},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/test_of_DFT/How_Robust_is_Present_Day_DFT.pdf:PDF},
  issn = {1097-461X},
  owner = {liufenglai},
  timestamp = {2009.09.02},
  url = {http://dx.doi.org/10.1002/(SICI)1097-461X(1998)69:3<241::AID-QUA3>3.0.CO;2-V}
}

@ARTICLE{lundberg2005quantifying,
  author = {Lundberg, M. and Siegbahn, P.E.M.},
  title = {Quantifying the effects of the self-interaction error in DFT: When
	do the delocalized states appear?},
  journal = {The Journal of chemical physics},
  year = {2005},
  volume = {122},
  pages = {224103},
  doi = {10.1063/1.1926277},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/test_of_DFT/SIE_in_DFT_localized_error.pdf:PDF},
  owner = {liufenglai},
  timestamp = {2011.09.12}
}

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@ARTICLE{G2G3_DFT,
  author = {Anwar G. Baboul, Larry A. Curtiss, Paul C. Redfern, and Krishnan
	Raghavachari},
  title = {Gaussian-3 theory using density functional geometries and zero-point
	energies},
  journal = {Journal of Chemical Physics},
  year = {1999},
  volume = {110},
  pages = {7650},
  number = {16},
  doi = {http://dx.doi.org/10.1063/1.478676},
  file = {:mine/my_literature/chemistry/quantum_chemistry/G2G3/G3_with_DFT_in_ZPE.pdf:PDF},
  owner = {fenglai},
  timestamp = {2012.08.15}
}

@ARTICLE{curtiss1997assessment,
  author = {Curtiss, L.A. and Raghavachari, K. and Redfern, P.C. and Pople, J.A.},
  title = {Assessment of Gaussian-2 and density functional theories for the
	computation of enthalpies of formation},
  journal = {Journal of Chemical Physics},
  year = {1997},
  volume = {106},
  pages = {1063--1079},
  number = {3},
  file = {:mine/my_literature/chemistry/quantum_chemistry/G2G3/G2_heat_of_formation.pdf:PDF},
  issn = {0021-9606},
  owner = {liufenglai},
  publisher = {[New York, etc.]: American Institute of Physics.},
  timestamp = {2011.03.17}
}

@ARTICLE{curtiss1998gaussian,
  author = {Curtiss, L.A. and Raghavachari, K. and Redfern, P.C. and Rassolov,
	V. and Pople, J.A.},
  title = {Gaussian-3 (G3) theory for molecules containing first and second-row
	atoms},
  journal = {The Journal of Chemical Physics},
  year = {1998},
  volume = {109},
  pages = {7764},
  file = {:mine/my_literature/chemistry/quantum_chemistry/G2G3/G3.pdf:PDF},
  owner = {liufenglai},
  timestamp = {2011.03.18}
}

@ARTICLE{DFT_G2_IP_EA,
  author = {Curtiss, L.A. and Redfern, P.C. and Raghavachari, K. and Pople, J.A.},
  title = {Assessment of Gaussian-2 and density functional theories for the
	computation of ionization potentials and electron affinities},
  journal = {The Journal of chemical physics},
  year = {1998},
  volume = {109},
  pages = {42},
  file = {:mine/my_literature/chemistry/quantum_chemistry/G2G3/G2_DFT_IP_EA_test_1998.pdf:PDF},
  owner = {liufenglai},
  timestamp = {2011.03.30}
}

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@ARTICLE{PhysRevLett.90.043005,
  author = {Appel, H. and Gross, E. K. U. and Burke, K.},
  title = {Excitations in Time-Dependent Density-Functional Theory},
  journal = {Phys. Rev. Lett.},
  year = {2003},
  volume = {90},
  pages = {043005},
  number = {4},
  month = {Jan},
  abstract = {TDDFT},
  doi = {10.1103/PhysRevLett.90.043005},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/TDDFT/Excitations_in_TDDFT_Appel_Gross_Burke_Phys_Rev_Let_2003_90.pdf:PDF},
  numpages = {4},
  owner = {liufenglai},
  publisher = {American Physical Society},
  review = {no reading yet. only for referring about how to get the exact TDDFT
	equation.},
  timestamp = {2009.05.23}
}

@ARTICLE{Bauernschmitt1996454,
  author = {Ruiger Bauernschmitt and Reinhart Ahlrichs},
  title = {Treatment of electronic excitations within the adiabatic approximation
	of time dependent density functional theory},
  journal = {Chemical Physics Letters},
  year = {1996},
  volume = {256},
  pages = {454 - 464},
  number = {4-5},
  abstract = {TDDFT},
  doi = {DOI: 10.1016/0009-2614(96)00440-X},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/TDDFT/Ahlrichs_CPL_1.pdf:PDF},
  issn = {0009-2614},
  owner = {liufenglai},
  review = {very important. Based on this paper we carefully construct the calculation
	process for the energy of TDDFT. it's also the first paper to realize
	the calculation of TDDFT in quantum chemistry software.},
  timestamp = {2009.05.21},
  url = {http://www.sciencedirect.com/science/article/B6TFN-3VJRCSG-18/2/61c19b44fe191ceda68db05469df5a03}
}

@ARTICLE{Bauernschmitt1997573,
  author = {Ruiger Bauernschmitt and Marco Haer and Oliver Treutler and Reinhart
	Ahlrichs},
  title = {Calculation of excitation energies within time-dependent density
	functional theory using auxiliary basis set expansions},
  journal = {Chemical Physics Letters},
  year = {1997},
  volume = {264},
  pages = {573 - 578},
  number = {6},
  abstract = {TDDFT},
  doi = {DOI: 10.1016/S0009-2614(96)01343-7},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/TDDFT/Ahlrichs_CPL_2.pdf:PDF},
  issn = {0009-2614},
  owner = {liufenglai},
  review = {very important in dealing with the calculation process of TDDFT. provide
	details on enhancing the calculation process of TDDFT},
  timestamp = {2009.05.21},
  url = {http://www.sciencedirect.com/science/article/B6TFN-3S9D8N3-3/2/b3ed29f6139bcef9022c2463cf2f920f}
}

@INCOLLECTION{Gross4,
  author = {Kieron Burke and Eberhard K. U. Gross},
  title = {A guided tour of time-dependent density functional theory},
  booktitle = {Lecture Notes in Physics},
  publisher = {Springer Berlin / Heidelberg},
  year = {1998},
  volume = {500/1998},
  abstract = {TDDFT},
  doi = {10.1007/BFb0106735},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/TDDFT/a guide tour of TDDFT.pdf:PDF},
  owner = {liufenglai},
  review = {only for referring. this is also some kind of review},
  timestamp = {2009.05.22},
  url = {http://www.springerlink.com/content/603q02j6m3074005/}
}

@ARTICLE{burke:062206,
  author = {Kieron Burke and Jan Werschnik and E. K. U. Gross},
  title = {Time-dependent density functional theory: Past, present, and future},
  journal = {The Journal of Chemical Physics},
  year = {2005},
  volume = {123},
  pages = {062206},
  number = {6},
  eid = {062206},
  abstract = {TDDFT},
  doi = {10.1063/1.1904586},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/TDDFT/Time-dependent density functional theory Past present and future.pdf:PDF},
  keywords = {density functional theory; excited states; molecular electronic states;
	quantum chemistry},
  numpages = {9},
  owner = {liufenglai},
  publisher = {AIP},
  review = {this is some very interesting article. briefly discussing the TDDFT
	framework; for referring},
  timestamp = {2009.05.23},
  url = {http://link.aip.org/link/?JCP/123/062206/1}
}

@ARTICLE{VanCaillie2000159,
  author = {Carole Van Caillie and Roger D. Amos},
  title = {Geometric derivatives of density functional theory excitation energies
	using gradient-corrected functionals},
  journal = {Chemical Physics Letters},
  year = {2000},
  volume = {317},
  pages = {159 - 164},
  number = {1-2},
  abstract = {TDDFT derivatives},
  doi = {DOI: 10.1016/S0009-2614(99)01346-9},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/TDDFT/Amos_Grad_GGA.pdf:PDF},
  issn = {0009-2614},
  owner = {liufenglai},
  review = {the first paper to deal with the derivatives for TDDFT. on GGA framework.
	for referring.},
  timestamp = {2009.05.23},
  url = {http://www.sciencedirect.com/science/article/B6TFN-3YGDF1W-X/2/5e1c36f2b5602e2b12ba8f3bd08adcb3}
}

@ARTICLE{VanCaillie1999249,
  author = {Carole Van Caillie and Roger D. Amos},
  title = {Geometric derivatives of excitation energies using SCF and DFT},
  journal = {Chemical Physics Letters},
  year = {1999},
  volume = {308},
  pages = {249 - 255},
  number = {3-4},
  abstract = {TDDFT derivatives},
  doi = {DOI: 10.1016/S0009-2614(99)00646-6},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/TDDFT/Amos_CPL_1999_308_TDDFT_Gradient.pdf:PDF},
  issn = {0009-2614},
  owner = {liufenglai},
  review = {very important. the first ariticle try to calculate the derivative
	of TDDFT for LDA system. however, this is not easy to read.},
  timestamp = {2009.05.23},
  url = {http://www.sciencedirect.com/science/article/B6TFN-3X1WBNX-H/2/884d620f27dfa1d81a0e1d4a1be67f96}
}

@ARTICLE{Casida20093,
  author = {Mark E. Casida},
  title = {Time-dependent density-functional theory for molecules and molecular
	solids},
  journal = {Journal of Molecular Structure: THEOCHEM},
  year = {2009},
  volume = {914},
  pages = {3 - 18},
  number = {1-3},
  note = {Time-dependent density-functional theory for molecules and molecular
	solids},
  abstract = {Time-dependent density-functional theory (TDDFT) has become a well-established
	part of the modern theoretical chemist's toolbox for treating electronic
	excited states. Yet, though applications of TDDFT abound in quantum
	chemistry, review articles specifically focusing on TDDFT for chemical
	applications are relatively rare. This article helps to fill the
	void by first giving a historical review of TDDFT, with emphasis
	on molecular excitations and aspects of TDDFT which are important
	for quantum chemical applications, followed by a discussion of some
	modern evolutions with emphasis on the articles in this volume, and
	ending with a few thoughts about the future of TDDFT.},
  doi = {DOI: 10.1016/j.theochem.2009.08.018},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/TDDFT/Casida_tddft09.pdf:PDF},
  issn = {0166-1280},
  keywords = {Density-functional theory},
  owner = {liufenglai},
  timestamp = {2010.01.19},
  url = {http://www.sciencedirect.com/science/article/B6TGT-4X2S6H2-1/2/9378acfe68658613fb8372b74f597c4d}
}

@INBOOK{Casida1,
  chapter = {Time-Dependent Density Functional Response Theory for Molecules},
  pages = {413},
  title = {RECENT ADVANCES IN DENSITY FUNCTIONAL METHODS},
  publisher = {World Scientific},
  year = {1995},
  author = {M E Casida},
  volume = {1},
  abstract = {TDDFT},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/TDDFT/casida_classic.ps:PostScript},
  owner = {liufenglai},
  review = {the most important metrial for the TDDFT calculation. very classic.},
  timestamp = {2009.05.26},
  url = {http://dcm.ujf-grenoble.fr/PERSONNEL/CT/casida/research/chong.ps}
}

@ARTICLE{casida:4439,
  author = {Mark E. Casida and Christine Jamorski and Kim C. Casida and Dennis
	R. Salahub},
  title = {Molecular excitation energies to high-lying bound states from time-dependent
	density-functional response theory: Characterization and correction
	of the time-dependent local density approximation ionization threshold},
  journal = {The Journal of Chemical Physics},
  year = {1998},
  volume = {108},
  pages = {4439-4449},
  number = {11},
  abstract = {TDDFT},
  doi = {10.1063/1.475855},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/TDDFT/Casida_TDDFT_examination_JCP_1998_108.pdf:PDF},
  keywords = {bound states; density functional theory; excited states},
  owner = {liufenglai},
  publisher = {AIP},
  review = {some highed cited paper about the examnation for the TDDFT. worthy
	of reading, but have not read it yet.},
  timestamp = {2009.05.26},
  url = {http://link.aip.org/link/?JCP/108/4439/1}
}

@PHDTHESIS{Zurch,
  author = {Thomas Chassaing},
  title = {Excitation Energy Calculations with TD-DFT},
  school = {University Zurich},
  year = {2005},
  abstract = {TDDFT},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/TDDFT/Zurich_dissertation_2005_TDDFT.pdf:PDF},
  owner = {liufenglai},
  review = {for referring.},
  timestamp = {2009.05.26}
}

@ARTICLE{chiba:144106,
  author = {Mahito Chiba and Takao Tsuneda and Kimihiko Hirao},
  title = {Excited state geometry optimizations by analytical energy gradient
	of long-range corrected time-dependent density functional theory},
  journal = {The Journal of Chemical Physics},
  year = {2006},
  volume = {124},
  pages = {144106},
  number = {14},
  eid = {144106},
  abstract = {TDDFT derivatives},
  doi = {10.1063/1.2186995},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/TDDFT/Excited_state_geometry_optimizations_by_analytical_energy_gradient_of_long-range_corrected_time-dependent_density_functional_theory_Hirao_JCP_124_2006.pdf:PDF},
  keywords = {organic compounds; excited states; density functional theory; HF calculations;
	charge exchange; intramolecular mechanics; molecular configurations},
  numpages = {11},
  owner = {liufenglai},
  publisher = {AIP},
  review = {no reading yet},
  timestamp = {2009.05.23},
  url = {http://link.aip.org/link/?JCP/124/144106/1}
}

@ARTICLE{Davidson197587,
  author = {Ernest R. Davidson},
  title = {The iterative calculation of a few of the lowest eigenvalues and
	corresponding eigenvectors of large real-symmetric matrices},
  journal = {Journal of Computational Physics},
  year = {1975},
  volume = {17},
  pages = {87 - 94},
  number = {1},
  doi = {DOI: 10.1016/0021-9991(75)90065-0},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/TDDFT/Davidson_subspace_method.pdf:PDF},
  issn = {0021-9991},
  owner = {liufenglai},
  timestamp = {2009.12.19},
  url = {http://www.sciencedirect.com/science/article/B6WHY-4DDR37H-B2/2/15c8e7ee69a6c311018fee3507cf1cf9}
}

@INCOLLECTION{Doltsinis,
  author = {Nikos L. Doltsinis},
  title = {Time-Dependent Density Functional Theory},
  booktitle = {Computational Nanoscience: Do It Yourself!},
  publisher = {John von Neumann Institute for Computing, Julich},
  year = {2006},
  editor = {J. Grotendorst, S. Blugel, D. Marx},
  abstract = {derivatives for the TDDFT},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/TDDFT/Time-Dependent_Density_Functional_Theory_Doltsinis_Review.pdf:PDF},
  owner = {liufenglai},
  review = {for referring},
  timestamp = {2009.05.26}
}

@ARTICLE{Gordon,
  author = {Dreuw, Andreas and Head-Gordon, Martin},
  title = {Single-Reference ab Initio Methods for the Calculation of Excited
	States of Large Molecules},
  journal = {Chemical Reviews},
  year = {2005},
  volume = {105},
  pages = {4009-4037},
  number = {11},
  abstract = {TDDFT},
  doi = {10.1021/cr0505627},
  eprint = {http://pubs.acs.org/doi/pdf/10.1021/cr0505627},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/TDDFT/Dreuw_Gordan_Chem_Rev_2005_105_TDDFT.pdf:PDF},
  owner = {liufenglai},
  review = {very important. this is some review about the TDDFT calculation, and
	detailed analyze the advantages and failness for the TDDFT},
  timestamp = {2009.05.22},
  url = {http://pubs.acs.org/doi/abs/10.1021/cr0505627}
}

@INCOLLECTION{Gross8,
  author = {E. K. U. Gross, J. F. Dobson and M. Petersilka},
  title = {Density functional theory of time-dependent phenomena},
  booktitle = {Topics in Current Chemistry},
  publisher = {Springer Berlin / Heidelberg},
  year = {1996},
  volume = {181/1996},
  abstract = {TDDFT},
  doi = {10.1007/BFb0016643},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/TDDFT/DFT_Of_Time_DEpendent_Phenomena__Gross_Review_Topics_In_Current_Chemistry_181_81.pdf:PDF;:mine/my_literature/chemistry/quantum_chemistry/DFT/TDDFT/Gross_TDDFT_REVIEW_top_current_chem.pdf:PDF},
  owner = {liufenglai},
  review = {very important. this is the most important meterials for the TDDFT
	from Gross. since it's very detailed, and full of every aspect},
  timestamp = {2009.05.26},
  url = {http://www.springerlink.com/content/51877v2472241131/?p=143eda8504a149d2ae52ecc66d2b594f&pi=10}
}

@ARTICLE{Burke,
  author = {Peter Elliott and Kieron Burke and and Filipp Furche},
  title = {Excited states from time-dependent density functional theory},
  journal = {has not found},
  year = {2008},
  volume = {0},
  pages = {1},
  abstract = {TDDFT},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/TDDFT/Burke_Furche_TDDFT_REVIEW.pdf:PDF},
  owner = {liufenglai},
  review = {for referring},
  timestamp = {2009.05.26},
  url = {http://aps.arxiv.org/abs/cond-mat/0703590v1}
}

@ARTICLE{furche:5982,
  author = {Filipp Furche},
  title = {On the density matrix based approach to time-dependent density functional
	response theory},
  journal = {The Journal of Chemical Physics},
  year = {2001},
  volume = {114},
  pages = {5982-5992},
  number = {14},
  abstract = {TDDFT},
  doi = {10.1063/1.1353585},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/TDDFT/Furche_linear_response_TDDFT_JCP_2001_114.pdf:PDF},
  keywords = {density functional theory; matrix algebra; variational techniques},
  owner = {liufenglai},
  publisher = {AIP},
  review = {very important. this article describling the TDDFT calculation from
	the density matrix point of view},
  timestamp = {2009.05.23},
  url = {http://link.aip.org/link/?JCP/114/5982/1}
}

@ARTICLE{furche:7433,
  author = {Filipp Furche and Reinhart Ahlrichs},
  title = {Adiabatic time-dependent density functional methods for excited state
	properties},
  journal = {The Journal of Chemical Physics},
  year = {2002},
  volume = {117},
  pages = {7433-7447},
  number = {16},
  abstract = {TDDFT derivatives},
  doi = {10.1063/1.1508368},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/TDDFT/Furche_Ahlrichs_tddt_grad_JCP_2002.pdf:PDF},
  keywords = {excited states; density functional theory; configuration interactions;
	HF calculations; variational techniques; vibrational states},
  owner = {liufenglai},
  publisher = {AIP},
  review = {very important. the most important document in the gradient of TDDFT.
	will be realized in Qchem according to this paper.},
  timestamp = {2009.05.21},
  url = {http://link.aip.org/link/?JCP/117/7433/1}
}

@INBOOK{Furche_TDDFT_Derivatives_Review,
  chapter = {Density functional methods for excited states: equilibrium structure
	and electronic spectra},
  pages = {93–128},
  title = {Theoretical and Computational Chemistry: Computational Photochemistry},
  publisher = {Elsevier, Amsterdam},
  year = {2005},
  editor = {M. Olivucci},
  author = {Filipp Furche and Dmitrij Rappoport},
  volume = {16},
  abstract = {derivatives for TDDFT},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/TDDFT/Density_functional_methods_for_excited_states_equilibrium_structure_and_electronic_spectra_Furche_review.pdf:PDF},
  owner = {liufenglai},
  review = {for referring on this subject},
  timestamp = {2009.05.26}
}

@ARTICLE{gorling:2785,
  author = {Andreas Gorling and Habbo H. Heinze and Sergey Ph. Ruzankin and Markus
	Staufer and Notker Rosch},
  title = {Density- and density-matrix-based coupled Kohn--Sham methods for
	dynamic polarizabilities and excitation energies of molecules},
  journal = {The Journal of Chemical Physics},
  year = {1999},
  volume = {110},
  pages = {2785-2799},
  number = {6},
  abstract = {TDDFT},
  doi = {10.1063/1.477922},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/TDDFT/Gorling_Heinze_Ruzankin_staufer_and_rosch_JCP_1999_110.pdf:PDF},
  keywords = {polarisability; density functional theory; ground states; molecular
	electronic states; electron density; oscillator strengths},
  owner = {liufenglai},
  publisher = {AIP},
  review = {very important. provide detailed deduction about the TDDFT formulas
	from density matrix point of view},
  timestamp = {2009.05.23},
  url = {http://link.aip.org/link/?JCP/110/2785/1}
}

@ARTICLE{Grabo2000353,
  author = {T. Grabo and M. Petersilka and E. K. U. Gross},
  title = {Molecular excitation energies from time-dependent density functional
	theory},
  journal = {Journal of Molecular Structure: THEOCHEM},
  year = {2000},
  volume = {501-502},
  pages = {353 - 367},
  abstract = {TDDFT},
  doi = {DOI: 10.1016/S0166-1280(99)00445-5},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/TDDFT/Grabo_Petersilka_Gross_THEOCHEM_501.pdf:PDF},
  issn = {0166-1280},
  keywords = {Molecular excitation energies},
  owner = {liufenglai},
  review = {important. this article is helpful in understanding the calculation
	process for the energy of TDDFT},
  timestamp = {2009.05.22},
  url = {http://www.sciencedirect.com/science/article/B6TGT-40CK23N-1B/2/b9c16f0ab335bec384f4ccdf982966c0}
}

@INBOOK{Gross7,
  chapter = {Time-Dependent Density-Functional Theory},
  pages = {255},
  title = {ADVANCES IN QUANTUM CHEMISTRY (Vol. 21)},
  publisher = {Academic Press},
  year = {1990},
  author = {E. K. U. Gross and W. Kohn},
  volume = {21},
  abstract = {TDDFT},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/TDDFT/Gross_Kohn_TDDFT_review_Adv_Quant_Chem_1990_21.pdf:PDF},
  owner = {liufenglai},
  review = {It's some very important review writen by physists. clear on the physical
	concepts on TDDFT},
  timestamp = {2009.05.22}
}

@ARTICLE{Hirata1999291,
  author = {So Hirata and Martin Head-Gordon},
  title = {Time-dependent density functional theory within the Tamm-Dancoff
	approximation},
  journal = {Chemical Physics Letters},
  year = {1999},
  volume = {314},
  pages = {291 - 299},
  number = {3-4},
  abstract = {A computationally simple method for molecular excited states, namely,
	the Tamm-Dancoff approximation to time-dependent density functional
	theory, is proposed and implemented. This method yields excitation
	energies for several closed- and open-shell molecules that are essentially
	of the same quality as those obtained from time-dependent density
	functional theory itself, when the same exchange-correlation functional
	is used.},
  doi = {DOI: 10.1016/S0009-2614(99)01149-5},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/TDDFT/TDA_Approximation_TDDFT_QChem.pdf:PDF},
  issn = {0009-2614},
  owner = {liufenglai},
  timestamp = {2009.12.04},
  url = {http://www.sciencedirect.com/science/article/B6TFN-3Y8N8D3-H/2/c065c97b008612c7702bf30efa3d2875}
}

@ARTICLE{Hirata1999375,
  author = {So Hirata and Martin Head-Gordon},
  title = {Time-dependent density functional theory for radicals: An improved
	description of excited states with substantial double excitation
	character},
  journal = {Chemical Physics Letters},
  year = {1999},
  volume = {302},
  pages = {375 - 382},
  number = {5-6},
  abstract = {Spin-unrestricted time-dependent density functional theory (TDDFT)
	is applied to calculate vertical excitation energies for the first
	several excited states of four diatomic radicals and methyl, nitromethyl,
	benzyl, anilino, and phenoxyl radicals. While the excitation energies
	of Rydberg states computed by TDDFT are significantly inferior to
	the results of Hartree-Fock-based single excitation theories, TDDFT
	performs slightly better than the HF-based theories for valence states
	with dominant single excitation character. For valence states with
	substantial double excitation character, TDDFT is a striking improvement
	over the HF-based theories, the latter being qualitatively incorrect
	descriptions for these states.},
  doi = {DOI: 10.1016/S0009-2614(99)00137-2},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/TDDFT/Time_dependent_density_functional_XC_forms.pdf:PDF},
  issn = {0009-2614},
  owner = {liufenglai},
  timestamp = {2009.11.23},
  url = {http://www.sciencedirect.com/science/article/B6TFN-3W4PP41-2/2/d3d6a70aaa30475e38bd866d207d4dcb}
}

@ARTICLE{jamorski:5134,
  author = {Christine Jamorski and Mark E. Casida and Dennis R. Salahub},
  title = {Dynamic polarizabilities and excitation spectra from a molecular
	implementation of time-dependent density-functional response theory:
	N[sub 2] as a case study},
  journal = {The Journal of Chemical Physics},
  year = {1996},
  volume = {104},
  pages = {5134-5147},
  number = {13},
  abstract = {TDDFT},
  doi = {10.1063/1.471140},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/TDDFT/Casida_and_Salahub_JCP_1996_104.pdf:PDF},
  keywords = {CORRELATION FUNCTIONS; ELECTRIC DIPOLES; ELECTRON CORRELATION; EXCITATION;
	POLARIZATION; TIME DEPENDENCE; DENSITY FUNCTIONAL METHOD; NITROGEN
	MOLECULES},
  owner = {liufenglai},
  publisher = {AIP},
  review = {Casida's paper. no reading yet. only for referring.},
  timestamp = {2009.05.23},
  url = {http://link.aip.org/link/?JCP/104/5134/1}
}

@ARTICLE{Leeuwen,
  author = {ROBERT VAN LEEUWEN},
  title = {KEY CONCEPTS IN TIME-DEPENDENT DENSITY-FUNCTIONAL THEORY},
  journal = {International Journal of Modern Physics B},
  year = {2001},
  volume = {15},
  pages = {1969–2023},
  number = {14},
  abstract = {TDDFT},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/TDDFT/Leeuwen_TDDFT_REVIEW_2001.pdf:PDF},
  owner = {liufenglai},
  review = {only for referring. this article is talking about the foundation for
	the TDDFT, which deeply relted to the theorem of Runge-Gross theorem;
	to make it more complete and perfect},
  timestamp = {2009.05.22}
}

@ARTICLE{fenglai_1st_paper,
  author = {Liu, Fenglai and Gan, Zhengting and Shao, Yihan and Hsu, Chao-Ping
	and Dreuw, Andreas and Head-Gordon, Martin and Miller, Benjamin T.
	and Brooks, Bernard R. and Yu, Jian-Guo and Furlani, Thomas R. and
	Kong, Jing},
  title = {A parallel implementation of the analytic nuclear gradient for time-dependent
	density functional theory within the Tammda-Dancoff approximation},
  journal = {Molecular Physics: An International Journal at the Interface Between
	Chemistry and Physics},
  year = {2010},
  volume = {108},
  pages = {2791--2800},
  number = {19},
  abstract = {We derived the analytic gradient for the excitation energies from
	a time-dependent density functional theory calculation within the
	Tamm{\^a}??Dancoff approximation (TDDFT/TDA) using Gaussian atomic
	orbital basis sets, and introduced an efficient serial and parallel
	implementation. Some timing results are shown from a B3LYP/6-31G**/SG-1-grid
	calculation on zincporphyrin. We also performed TDDFT/TDA geometry
	optimizations for low-lying excited states of 20 small molecules,
	and compared adiabatic excitation energies and optimized geometry
	parameters to experimental values using the B3LYP and {\"I}?B97 functionals.
	There are only minor differences between TDDFT and TDA optimized
	excited state geometries and adiabatic excitation energies. Optimized
	bond lengths are in better agreement with experiment for both functionals
	than either CC2 or SOS-CIS(D<sub>0</sub>), while adiabatic excitation
	energies are in similar or slightly poorer agreement. Optimized bond
	angles with both functionals are more accurate than CIS values, but
	less accurate than either CC2 or SOS-CIS(D<sub>0</sub>) ones.},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/TDDFT/Liu_TDA_Grad_10.pdf:PDF},
  issn = {0026-8976},
  owner = {liufenglai},
  publisher = {Taylor and Francis},
  timestamp = {2011.03.29},
  url = {http://www.informaworld.com/10.1080/00268976.2010.526642}
}

@INCOLLECTION{Gross1,
  author = {Miguel A. L. Marques and Eberhard K. U. Gross},
  title = {Time-Dependent Density Functional Theory},
  booktitle = {Lecture Notes in Physics},
  publisher = {Springer Berlin / Heidelberg},
  year = {2003},
  volume = {620/2003},
  abstract = {TDDFT},
  doi = {10.1007/3-540-37072-2_4},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/TDDFT/Marques_Gross_review_TDDFT.pdf:PDF},
  owner = {liufenglai},
  review = {important. clear in physical details about the TDDFT, writen by physists,
	it's a kind of review},
  timestamp = {2009.05.22},
  url = {http://www.springerlink.com/content/x30882883h583n24/}
}

@ARTICLE{Gross3,
  author = {Marques, M.A.L. and Gross, E.K.U.},
  title = {TIME-DEPENDENT DENSITY FUNCTIONAL THEORY},
  journal = {Annual Review of Physical Chemistry},
  year = {2004},
  volume = {55},
  pages = {427-455},
  number = {1},
  abstract = {TDDFT},
  doi = {10.1146/annurev.physchem.55.091602.094449},
  eprint = {http://arjournals.annualreviews.org/doi/pdf/10.1146/annurev.physchem.55.091602.094449},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/TDDFT/Marques_Gross_Annu_Rev_Phys_Chem_2004_55_TDDFT.pdf:PDF},
  owner = {liufenglai},
  review = {important. clear in physical details about the TDDFT, writen by physists,
	it's a kind of review},
  timestamp = {2009.05.22},
  url = {http://arjournals.annualreviews.org/doi/abs/10.1146/annurev.physchem.55.091602.094449}
}

@ARTICLE{PhysRevLett.76.1212,
  author = {Petersilka, M. and Gossmann, U. J. and Gross, E. K. U.},
  title = {Excitation Energies from Time-Dependent Density-Functional Theory},
  journal = {Phys. Rev. Lett.},
  year = {1996},
  volume = {76},
  pages = {1212--1215},
  number = {8},
  month = {Feb},
  abstract = {TDDFT},
  doi = {10.1103/PhysRevLett.76.1212},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/TDDFT/Gossmann_Gross_linear_response_Phys_Rev_Lett_1996_76.pdf:PDF},
  numpages = {3},
  owner = {liufenglai},
  publisher = {American Physical Society},
  review = {very important. this article provide details in deriving the exact
	TDDFT equation. while combines with Turbomole's 1996 paper, we can
	get how to calculate the energy of TDDFT based on the basis sets
	approach.},
  timestamp = {2009.05.23}
}

@ARTICLE{rappoport:064105,
  author = {Dmitrij Rappoport and Filipp Furche},
  title = {Analytical time-dependent density functional derivative methods within
	the RI-J approximation, an approach to excited states of large molecules},
  journal = {The Journal of Chemical Physics},
  year = {2005},
  volume = {122},
  pages = {064105},
  number = {6},
  eid = {064105},
  abstract = {TDDFT derivatives},
  doi = {10.1063/1.1844492},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/TDDFT/Analytical_time-dependent_density_functional_derivative_methods_within_the_RI-J_approximation_an_approach_to_excited_states_of_large_molecules_Furche_2005_JCP.pdf:PDF},
  keywords = {density functional theory; excited states; organic compounds; ground
	states; photochemistry; molecular clusters; vibrational states},
  numpages = {8},
  owner = {liufenglai},
  publisher = {AIP},
  review = {no reading yet.},
  timestamp = {2009.05.23},
  url = {http://link.aip.org/link/?JCP/122/064105/1}
}

@ARTICLE{Gross2,
  author = {Runge, Erich and Gross, E. K. U.},
  title = {Density-Functional Theory for Time-Dependent Systems},
  journal = {Phys. Rev. Lett.},
  year = {1984},
  volume = {52},
  pages = {997},
  number = {12},
  month = {Mar},
  abstract = {TDDFT},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/TDDFT/Runge_Gross_Physical_Rev_Lett_1984_52.pdf:PDF},
  owner = {liufenglai},
  publisher = {American Physical Society},
  review = {very important. just to establish the first hand theory for the foundation
	of TDDFT whole theory.},
  timestamp = {2009.05.21},
  url = {http://link.aps.org/doi/10.1103/PhysRevLett.52.997}
}

@ARTICLE{send2010first,
  author = {Send, R. and Furche, F.},
  title = {First-order nonadiabatic couplings from time-dependent hybrid density
	functional response theory: Consistent formalism, implementation,
	and performance},
  journal = {The Journal of chemical physics},
  year = {2010},
  volume = {132},
  pages = {044107},
  abstract = {First-order nonadiabatic coupling matrix elements (NACMEs) are key
	for phenomena such as nonradiative transitions and excited-state
	decay, yet a consistent and practical first principles treatment
	has been elusive for molecules with more than a few heavy atoms.
	Here we present theory, implementation using Gaussian basis sets,
	and benchmarks of first-order NACMEs between ground and excited states
	in the framework of time-dependent hybrid density functional theory
	(TDDFT). A time-dependent response approach to NACMEs which avoids
	explicit computation of excited-state wave functions is outlined.
	In contrast to previous approaches, the present treatment produces
	exact analytical derivative couplings between time-dependent Kohn–Sham
	(TDKS) determinants in a finite atom-centered basis set. As in analytical
	gradient theory, derivative molecular orbital coefficients can be
	eliminated, making the computational cost independent of the number
	of nuclear degrees of freedom. Our expression reduces to the exact
	Chernyak–Mukamel formula for first-order NACMEs in the complete basis-set
	limit, but greatly improves basis-set convergence in finite atom-centered
	basis sets due to additional Pulay type terms. The Chernyak–Mukamel
	formula is shown to be equivalent to the Hellmann–Feynman contribution
	in analytical gradient theory. Our formalism may be implemented in
	TDDFT analytical excited-state gradient codes with minor modifications.
	Tests for systems with up to 147 atoms show that evaluation of first-order
	NACMEs causes total computation times to increase by an insignificant
	10% on average. The resolution-of-the-identity approximation for
	the Coulomb energy (RI-J) reduces the computational cost by an order
	of magnitude for nonhybrid functionals, while errors are insignificant
	with standard auxiliary basis sets. We compare the computed NACMEs
	to full configuration interaction (FCI) in benchmark results for
	diatomic molecules; hybrid TDDFT and FCI are found to be in agreement
	for regions of the potential energy curve where the Kohn–Sham ground-state
	reference is stable and the character of the excitation is properly
	captured by the present functionals. With these developments, nonadiabatic
	molecular dynamics simulations of molecular systems in the 100 atoms
	regime are within reach.},
  doi = {10.1063/1.3292571},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/TDDFT/Furche_coupling_calculated_from_TDDFT.pdf:PDF},
  owner = {liufenglai},
  timestamp = {2010.10.26}
}

@ARTICLE{stratmann:8218,
  author = {R. Eric Stratmann and Gustavo E. Scuseria and Michael J. Frisch},
  title = {An efficient implementation of time-dependent density-functional
	theory for the calculation of excitation energies of large molecules},
  journal = {The Journal of Chemical Physics},
  year = {1998},
  volume = {109},
  pages = {8218-8224},
  number = {19},
  abstract = {TDDFT},
  doi = {10.1063/1.477483},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/TDDFT/Stratmann_and_Scuseria_JCP_1998_109.pdf:PDF},
  keywords = {density functional theory; excited states; fullerenes},
  owner = {liufenglai},
  publisher = {AIP},
  review = {this is the TDDFT realization in the Gaussian03. important for reading.
	pay attention to its algorithm},
  timestamp = {2009.05.22},
  url = {http://link.aip.org/link/?JCP/109/8218/1}
}

@ARTICLE{PhysRevA.38.5512,
  author = {Yang, Weitao},
  title = {Dynamic linear response of many-electron systems: An integral formulation
	of density-functional theory},
  journal = {Phys. Rev. A},
  year = {1988},
  volume = {38},
  pages = {5512--5519},
  number = {11},
  month = {Dec},
  abstract = {TDDFT},
  doi = {10.1103/PhysRevA.38.5512},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/TDDFT/Weitao_yang_kernel_chi_Phys_rev_A_1988_38.pdf:PDF},
  numpages = {7},
  owner = {liufenglai},
  publisher = {American Physical Society},
  review = {only for referring. I have not read this article, only cited it when
	necessary in my working note. no reading},
  timestamp = {2009.05.22}
}

@ARTICLE{PhysRevA.21.1561,
  author = {Zangwill, A. and Soven, Paul},
  title = {Density-functional approach to local-field effects in finite systems:
	Photoabsorption in the rare gases},
  journal = {Phys. Rev. A},
  year = {1980},
  volume = {21},
  pages = {1561--1572},
  number = {5},
  month = {May},
  abstract = {TDDFT},
  doi = {10.1103/PhysRevA.21.1561},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/TDDFT/Zangwill_Soven_kernel_chi_Phys_Rev_A_1980_21.pdf:PDF},
  numpages = {11},
  owner = {liufenglai},
  publisher = {American Physical Society},
  review = {only for referring. this article firstly provided how to express the
	kernel of \chi for the KS orbitals. in my working note we cite this
	article for the expression of \chi related to KS orbital},
  timestamp = {2009.05.22}
}

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% Encoding: UTF-8

@ARTICLE{Davidson_Feller_CR_86_681_1986,
  author = {Davidson, Ernest R. and Feller, David},
  title = {Basis set selection for molecular calculations},
  journal = {Chemical Reviews},
  year = {1986},
  volume = {86},
  pages = {681-696},
  number = {4},
  abstract = {basis sets},
  doi = {10.1021/cr00074a002},
  eprint = {http://pubs.acs.org/doi/pdf/10.1021/cr00074a002},
  file = {:mine/my_literature/chemistry/quantum_chemistry/basis_set/Basis
	Set Selection for Molecular Calculations.pdf:PDF},
  owner = {liufenglai},
  review = {classic cited paper on the basis sets, review},
  timestamp = {2009.05.26},
  url = {http://pubs.acs.org/doi/abs/10.1021/cr00074a002}
}

@UNPUBLISHED{JKL,
  author = {Jan K. Labanowski},
  title = {SIMPLIFIED INTRODUCTION TO AB INITIO BASIS SETS. TERMS AND NOTATION},
  note = {published on WWW},
  year = {1996},
  file = {:mine/my_literature/chemistry/quantum_chemistry/basis_set/basis.html:URL},
  owner = {liufenglai},
  timestamp = {2009.05.26},
  url = {http://www.ccl.net/cca/documents/basis-sets/basis.html}
}

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% Encoding: UTF8

@ARTICLE{RPL,
  author = {R. lindh and P. A. Malmqvist and L. Gagliardi},
  title = {Molecular integrals by numerical quadrature. I. Radial integration},
  journal = {Theoret. Chem. Acc.},
  year = {2001},
  volume = {106},
  pages = {178},
  number = {178-187},
  abstract = {DFT Integration Method},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/integration/molcas_DFT_integration.pdf:PDF},
  owner = {liufenglai},
  review = {the DFT integration method promoted by molcas group. for referring.
	no reading},
  timestamp = {2009.05.21}
}

@ARTICLE{Becke,
  author = {A. D. Becke},
  title = {A multicenter numerical integration scheme for polyatomic molecules},
  journal = {The Journal of Chemical Physics},
  year = {1988},
  volume = {88},
  pages = {2547-2553},
  number = {4},
  abstract = {DFT Integration Method},
  doi = {10.1063/1.454033},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/integration/Becke_1988_ICP_DFT_Quaquatrue.pdf:PDF},
  keywords = {POLYATOMIC MOLECULES; ELECTRONIC STRUCTURE; QUANTUM CHEMISTRY; DIATOMIC
	MOLECULES; AB INITIO CALCULATIONS},
  owner = {liufenglai},
  publisher = {AIP},
  review = {this article is the first one related to the quandrature calculation
	for the DFT method. very important},
  timestamp = {2009.05.21},
  url = {http://link.aip.org/link/?JCP/88/2547/1}
}

@ARTICLE{IncDFT,
  author = {Shawn T. Brown and Jing Kong},
  title = {IncDFT: Improving the efficiency of density functional theory using
	some old tricks},
  journal = {Chemical Physics Letters},
  year = {2005},
  volume = {408},
  pages = {395 - 402},
  number = {4-6},
  abstract = {DFT Integration Method},
  doi = {DOI: 10.1016/j.cplett.2005.04.050},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/integration/IncDFT_Kongjing_2005_DFT_Calculation_Improve.pdf:PDF},
  issn = {0009-2614},
  owner = {liufenglai},
  review = {no reading so far. for referring},
  timestamp = {2009.05.21},
  url = {http://www.sciencedirect.com/science/article/B6TFN-4G5BJS3-R/2/409b8d9e9fdf20671c35cfbc306e952d}
}

@ARTICLE{Deglmann2002511,
  author = {Peter Deglmann and Filipp Furche and Reinhart Ahlrichs},
  title = {An efficient implementation of second analytical derivatives for
	density functional methods},
  journal = {Chemical Physics Letters},
  year = {2002},
  volume = {362},
  pages = {511 - 518},
  number = {5-6},
  abstract = {We present an implementation of analytical second-order geometric
	derivatives for density functional methods using Gaussian basis sets.
	Key features include a stable and efficient numerical quadrature,
	the direct iterative solution of the coupled perturbed Kohn–Sham
	equations, integral prescreening based on rigorous estimates, and
	exploitation of point group symmetry for all finite groups. Benchmark
	results indicate a moderate cubic growth of CPU and storage requirements
	with system size; low symmetry molecules with up to 100 heavy atoms
	can be treated on personal computers. The performance of gradient
	corrected functionals in predicting IR spectra of larger molecules
	is exemplified for transition metal carbonyl complexes.},
  doi = {DOI: 10.1016/S0009-2614(02)01084-9},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/integration/Second_Derivative_DFT_For_Turbomole.pdf:PDF},
  issn = {0009-2614},
  owner = {liufenglai},
  timestamp = {2009.11.20},
  url = {http://www.sciencedirect.com/science/article/B6TFN-46G4S5S-5/2/817a7175735bd12d6fa32702c27962d4}
}

@ARTICLE{JCC:JCC7,
  author = {Delley, Bernard},
  title = {High order integration schemes on the unit sphere},
  journal = {Journal of Computational Chemistry},
  year = {1996},
  volume = {17},
  pages = {1152--1155},
  number = {9},
  doi = {10.1002/(SICI)1096-987X(19960715)17:9<1152::AID-JCC7>3.0.CO;2-R},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/integration/ang_quadrature.pdf:PDF},
  issn = {1096-987X},
  owner = {liufenglai},
  publisher = {John Wiley \& Sons, Inc.},
  timestamp = {2012.02.08},
  url = {http://dx.doi.org/10.1002/(SICI)1096-987X(19960715)17:9<1152::AID-JCC7>3.0.CO;2-R}
}

@ARTICLE{PhysRevB.69.115106,
  author = {Egli, Daniel and Billeter, Salomon R.},
  title = {Analytic second variational derivative of the exchange-correlation
	functional},
  journal = {Phys. Rev. B},
  year = {2004},
  volume = {69},
  pages = {115106},
  number = {11},
  month = {Mar},
  abstract = {A general analytic expression for the second variational derivative
	of gradient-corrected exchange-correlation energy functionals is
	derived, and the terms for the widely used Becke/Perdew, Becke/Lee-Yang-Parr,
	and Perdew-Burke-Ernzerhof exchange-correlation functionals are given.
	These analytic derivatives can be used for all applications employing
	linear-response theory or time-dependent density-functional theory.
	Calculations are performed in a plane-wave scheme and shown to be
	numerically more stable, more accurate, and computationally less
	costly than the most widely used finite-difference scheme.},
  doi = {10.1103/PhysRevB.69.115106},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/integration/Analytic_second_variational_derivative_of_the_exchange-correlation_functional.pdf:PDF},
  numpages = {14},
  owner = {liufenglai},
  publisher = {American Physical Society},
  timestamp = {2009.11.23}
}

@ARTICLE{PGPOPLE,
  author = {Peter M. W. Gill and Benny G. Johnson and John A. Pople},
  title = {A standard grid for density functional calculations},
  journal = {Chemical Physics Letters},
  year = {1993},
  volume = {209},
  pages = {506 - 512},
  number = {5-6},
  abstract = {DFT Integration Method},
  doi = {DOI: 10.1016/0009-2614(93)80125-9},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/integration/Standard_Grid_For_DFT_Gill.pdf:PDF},
  issn = {0009-2614},
  owner = {liufenglai},
  review = {We do not have this article in electronic version yet. however, no
	reading so far. for referring},
  timestamp = {2009.05.21},
  url = {http://www.sciencedirect.com/science/article/B6TFN-44WCXXG-JB/2/788ac7d49b7a30028bb032f8d0408d8c}
}

@ARTICLE{PJM,
  author = {Peter M. W. Gill and Benny G. Johnson and John A. Pople and Michael
	J. Frisch},
  title = {The performance of the Becke--Lee--Yang--Parr (B--LYP) density functional
	theory with various basis sets},
  journal = {Chemical Physics Letters},
  year = {1992},
  volume = {197},
  pages = {499 - 505},
  number = {4-5},
  abstract = {DFT Integration Method},
  doi = {DOI: 10.1016/0009-2614(92)85807-M},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/integration/029BLYP.pdf:PDF},
  issn = {0009-2614},
  owner = {liufenglai},
  review = {we have not get this article yet. and no reading. this article is
	cited by the papers I have read. for referring},
  timestamp = {2009.05.21},
  url = {http://www.sciencedirect.com/science/article/B6TFN-454W072-4X/2/37ff959d2de9e3eb7db4a794c70307d8}
}

@ARTICLE{CPL_1992_6_557,
  author = {John A. Pople, Peter M.W. Gill and Benny G. Johnson},
  title = {Kohn-Sham density-functional theory within a finite basis set},
  journal = {Chemical Physics Letters},
  year = {1992},
  volume = {199},
  pages = {557},
  number = {6},
  abstract = {The Kohn—Sham self-consistent equations, using a finite orbital basis
	expansion, are formulated for exchange-correlation functionals which
	depend on local densities and their gradients. It is shown that these
	can be solved iteratively without evaluation of density Hessians.
	A general expansion is given for the energy gradient (with respect
	to nuclear motion) after self-consistency has been achieved.},
  doi = {10.1016/0009-2614(92)85009-Y},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/integration/KS_Function_Coding_Details_Pople_Gill_Johnson_CPL_199_557_1992.pdf:PDF},
  owner = {liufenglai},
  timestamp = {2009.11.20},
  url = {http://www.sciencedirect.com/science?_ob=ArticleURL&_udi=B6TFN-44F1N8C-FX&_user=10&_rdoc=1&_fmt=&_orig=search&_sort=d&_docanchor=&view=c&_acct=C000050221&_version=1&_urlVersion=0&_userid=10&md5=61a3477600aeb12f002bd17f0137270e}
}

@ARTICLE{johnson:7429,
  author = {Benny G. Johnson and Michael J. Fisch},
  title = {An implementation of analytic second derivatives of the gradient-corrected
	density functional energy},
  journal = {The Journal of Chemical Physics},
  year = {1994},
  volume = {100},
  pages = {7429-7442},
  number = {10},
  abstract = {We report an implementation of analytic second derivatives with respect
	to nuclear displacement of the Kohn–Sham energy for gradient-corrected
	functionals. The second derivative equations are given in a form
	well-suited for computer implementation, and the exchange-correlation
	contributions are discussed in detail. The algorithms presented have
	favorable asymptotic exchange-correlation cost scaling requirements
	relative to other aspects of the calculation. The results obtained
	show that analytic calculation of Kohn–Sham second derivatives is
	indeed a viable technique in practice.},
  doi = {10.1063/1.466887},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/integration/Analytic_second_derivative_of_DFT_in_gaussian.pdf:PDF},
  keywords = {QUANTUM CHEMISTRY; DENSITY FUNCTIONAL METHOD; EXCHANGE INTERACTIONS;
	SCALING; ANALYTICAL SOLUTION; HARTREEFOCK METHOD; ALGORITHMS},
  owner = {liufenglai},
  publisher = {AIP},
  timestamp = {2009.11.29},
  url = {http://link.aip.org/link/?JCP/100/7429/1}
}

@ARTICLE{johnson:5612,
  author = {Benny G. Johnson and Peter M. W. Gill and John A. Pople},
  title = {The performance of a family of density functional methods},
  journal = {The Journal of Chemical Physics},
  year = {1993},
  volume = {98},
  pages = {5612-5626},
  number = {7},
  abstract = {The results of a systematic study of molecular properties by density
	functional theory (DFT) are presented and discussed. Equilibrium
	geometries, dipole moments, harmonic vibrational frequencies, and
	atomization energies were calculated for a set of 32 small neutral
	molecules by six different local and gradient-corrected DFT methods,
	and also by the ab initio methods Hartree–Fock, second-order Møller–Plesset,
	and quadratic configuration interaction with single and double substitutions
	(QCISD). The standard 6-31G* basis set was used for orbital expansion,
	and self-consistent Kohn–Sham orbitals were obtained by all DFT methods,
	without employing any auxiliary fitting techniques. Comparison with
	experimental results shows the density functional geometries and
	dipole moments to be generally no better than or inferior to those
	predicted by the conventional ab initio methods with this particular
	basis set. The density functional vibrational frequencies compare
	favorably with the ab initio results, while for atomization energies,
	two of the DFT methods give excellent agreement with experiment and
	are clearly superior to all other methods considered.},
  doi = {10.1063/1.464906},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/functional/The_Performance_of_A_Family_DFT_Methods_JCP_Pople_Gill_Johnson.pdf:PDF},
  keywords = {DENSITY FUNCTIONAL METHOD; MOLECULES; EQUILIBRIUM; GEOMETRY; DIPOLE
	MOMENTS; HARMONIC OSCILLATORS; ATOMIZATION; PERTURBATION THEORY;
	POTENTIALS},
  owner = {liufenglai},
  publisher = {AIP},
  timestamp = {2009.11.20},
  url = {http://link.aip.org/link/?JCP/98/5612/1}
}

@ARTICLE{koster2004calculation,
  author = {K{\"o}ster, Andreas M and Reveles, J Ulises and Del Campo, Jorge
	M},
  title = {Calculation of exchange-correlation potentials with auxiliary function
	densities},
  journal = {The Journal of chemical physics},
  year = {2004},
  volume = {121},
  pages = {3417},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/integration/XC aux demon2k.pdf:PDF},
  owner = {fenglai},
  timestamp = {2013.05.16}
}

@ARTICLE{lebdev2,
  author = {V.I. Lebedev},
  title = {Quadratures on a sphere},
  journal = {USSR Computational Mathematics and Mathematical Physics},
  year = {1976},
  volume = {16},
  pages = {10–24},
  number = {2},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/integration/lebedev2.pdf:PDF},
  owner = {liufenglai},
  timestamp = {2012.02.07}
}

@ARTICLE{lebdev1,
  author = {V.I. Lebedev},
  title = {Values of the nodes and weights of ninth to seventeenth order gauss-markov
	quadrature formulae invariant under the octahedron group with inversion},
  journal = {USSR Computational Mathematics and Mathematical Physics},
  year = {1975},
  volume = {15},
  pages = {44-51},
  number = {1},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/integration/lebedev1.pdf:PDF},
  owner = {liufenglai},
  timestamp = {2012.02.07}
}

@ARTICLE{MHL,
  author = {Christopher W. Murray and Nicholas C. Handy and Gregory J. Laming},
  title = {Quadrature schemes for integrals of density functional theory},
  journal = {Molecular Physics},
  year = {1993},
  volume = {78},
  pages = {997},
  number = {997 - 1014},
  abstract = {DFT Integration Method},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/integration/EM.pdf:PDF},
  owner = {liufenglai},
  review = {very important. this article shows detals about how to form the grids,
	detailed in mathematics algorithm.},
  timestamp = {2009.05.21},
  url = {http://www.informaworld.com/10.1080/00268979300100651}
}

@ARTICLE{EGM,
  author = {R. Eric Stratmann and Gustavo E. Scuseria and Michael J. Frisch},
  title = {Achieving linear scaling in exchange-correlation density functional
	quadratures},
  journal = {Chemical Physics Letters},
  year = {1996},
  volume = {257},
  pages = {213 - 223},
  number = {3-4},
  abstract = {DFT Integration Method},
  doi = {DOI: 10.1016/0009-2614(96)00600-8},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/integration/Frish_1996_DFT_Integration.pdf:PDF},
  issn = {0009-2614},
  owner = {liufenglai},
  review = {important. this is the general algorithm for DFT quadrature adpoted
	by the Gaussian company. this article is worthy of reading and thinking},
  timestamp = {2009.05.21},
  url = {http://www.sciencedirect.com/science/article/B6TFN-4BV47FP-1/2/f46ef2b92d99507f56dc04c2e5e7ee65}
}

@ARTICLE{OR,
  author = {Oliver Treutler and Reinhart Ahlrichs},
  title = {Efficient molecular numerical integration schemes},
  journal = {The Journal of Chemical Physics},
  year = {1995},
  volume = {102},
  pages = {346-354},
  number = {1},
  abstract = {DFT Integration Method},
  doi = {10.1063/1.469408},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/integration/Ahlrichs_1995_JCP_integration_calcuation.pdf:PDF},
  keywords = {THREEDIMENSIONAL CALCULATIONS; NUMERICAL ANALYSIS; MAPPING; ACCURACY;
	DENSITY FUNCTIONAL METHOD; INTEGRALS; USES; MOLECULES; ELECTRONIC
	STRUCTURE; EXCHANGE INTERACTIONS},
  owner = {liufenglai},
  publisher = {AIP},
  review = {important. details in describing the quadrature methods and comparision.
	worthy to pay attention to.},
  timestamp = {2009.05.21},
  url = {http://link.aip.org/link/?JCP/102/346/1}
}

@ARTICLE{vanWullen19948,
  author = {Christoph van Wullen},
  title = {An implementation of a Kohn--Sham density functional program using
	a Gaussian-type basis set. Application to the equilibrium geometry
	of C60 and C70},
  journal = {Chemical Physics Letters},
  year = {1994},
  volume = {219},
  pages = {8 - 14},
  number = {1-2},
  abstract = {An implementation of the Kohn--Sham procedure with orbitals expanded
	in a Gaussian-type basis is presented. It has been built into the
	direct-SCF program of a TURBOMOLE package, from which it inherits
	the ability to exploit all finite point groups. While the one-electron
	and Coulomb part of the problem are handled exactly as in the Hartree--Fock
	case, the exchange-correlation part is treated by a three-dimensional
	numerical integration. The code is designed to exploit the sparseness
	inherent in the problem and nearly everything is done in terms of
	matrix operations. An analytic geometry gradient has been implemented
	on the same lines. Calculations on the equilibrium geometry of the
	fullerenes C60 and C70 are reported.},
  doi = {DOI: 10.1016/0009-2614(94)00062-X},
  issn = {0009-2614},
  owner = {liufenglai},
  timestamp = {2009.11.22},
  url = {http://www.sciencedirect.com/science/article/B6TFN-44WCXCP-DV/2/498b93505925515dc7037af8176de7bd}
}

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@ARTICLE{arbuznikov:214107,
  author = {Alexei V. Arbuznikov and Martin Kaupp},
  title = {What can we learn from the adiabatic connection formalism about local
	hybrid functionals?},
  journal = {The Journal of Chemical Physics},
  year = {2008},
  volume = {128},
  pages = {214107},
  number = {21},
  eid = {214107},
  abstract = {Local hybrid functionals with position-dependent exact-exchange admixture
	are a promising new generation of exchange-correlation functionals
	for a large variety of applications. So far, the local mixing functions
	(LMFs) determining the position dependence have been largely constructed
	in an ad hoc manner, albeit based on physical reasoning. Here the
	basic formalism of the adiabatic connection is employed to investigate
	the formal basis of local hybrids and to construct a priori LMFs.
	Both a local spin density approximation to the LMF (AC-LSDA LMF)
	and generalized gradient approximation approximations (AC-PW91 LMF
	and AC-PBE LMF) turn out to provide inferior performance when used
	in local hybrids to compute atomization energies and reaction barriers
	compared to previous semiempirical LMFs. This is rationalized by
	limited flexibility of these first-principles LMFs and some basic
	limitations of the adiabatic connection formalism in this context.
	Graphical analyses and formal considerations provide nevertheless
	important new insight into the physical background of local hybrid
	functionals.},
  doi = {10.1063/1.2920196},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/functional/Evaluate_Hybrid_Functional_Through_Adiabatic_Connection_JCP_128_214107_2008_Alexei_Martin.pdf:PDF},
  keywords = {density functional theory; electron correlations; exchange interactions
	(electron); integral equations; quantum chemistry},
  numpages = {12},
  owner = {liufenglai},
  publisher = {AIP},
  timestamp = {2009.09.02},
  url = {http://link.aip.org/link/?JCP/128/214107/1}
}

@ARTICLE{Arbuznikov200416,
  author = {Alexei V Arbuznikov and Martin Kaupp},
  title = {Unrestricted open-shell Kohn–Sham scheme with local hybrid exchange-correlation
	potentials: improved calculation of electronic g-tensors for transition-metal
	complexes},
  journal = {Chemical Physics Letters},
  year = {2004},
  volume = {391},
  pages = {16 - 21},
  number = {1-3},
  abstract = {The localized Hartree–Fock approximation is applied to convert `traditional'
	non-local and non-multiplicative hybrid exchange-correlation potentials
	into local and multiplicative Kohn–Sham potentials for the open-shell
	case, within the spin-unrestricted formalism. The method has been
	evaluated in calculations of g-tensors for nine first-row transition-metal
	compounds. Local potentials allow one to improve the results by increasing
	the exact exchange admixture to a certain limit, whereas this is
	more difficult for non-local potentials. Exact-exchange admixture
	of ca. 0.5 provides the best agreement with the experimental g-tensors
	which is consistent with previous local hybrid potential results
	for nuclear shielding constants of closed-shell main-group molecules.},
  doi = {10.1016/j.cplett.2004.04.048},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/functional/arbuz_2004.pdf:PDF},
  issn = {0009-2614},
  owner = {liufenglai},
  timestamp = {2011.12.22},
  url = {http://www.sciencedirect.com/science/article/pii/S0009261404005937}
}

@ARTICLE{doi:10.1021:jp9703768,
  author = {Baerends, E. J. and Gritsenko, O. V.},
  title = {A Quantum Chemical View of Density Functional Theory},
  journal = {The Journal of Physical Chemistry A},
  year = {1997},
  volume = {101},
  pages = {5383-5403},
  number = {30},
  abstract = {A comparison is made between traditional quantum chemical approaches
	to the electron correlation problem and the one taken in density
	functional theory (DFT). Well-known concepts of DFT, such as the
	exchange−correlation energy Exc = ∫ρ(r) εxc(r) dr and the exchange−correlation
	potential vxc(r) are related to electron correlation as described
	in terms of density matrices and the conditional amplitude (Fermi
	and Coulomb holes). The Kohn−Sham one-electron or orbital model of
	DFT is contrasted with Hartree−Fock, and the definitions of exchange
	and correlation in DFT are compared with the traditional ones. The
	exchange−correlation energy density εxc(r) is decomposed into kinetic
	and electron−electron potential energy components, and a practical
	way of calculating these from accurate wave functions is discussed,
	which offers a route to systematic improvement. vxc(r) is likewise
	decomposed, and special features (bond midpoint peak, various types
	of step behavior) are identified and related to electronic correlation.},
  doi = {10.1021/jp9703768},
  eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp9703768},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/functional/A_Quantum_Chemical_View_of_Density_Functional_Theory.pdf:PDF},
  owner = {liufenglai},
  timestamp = {2011.04.06},
  url = {http://pubs.acs.org/doi/abs/10.1021/jp9703768}
}

@ARTICLE{1972JPhC....5.1629V,
  author = {von Barth, U. and Hedin, L.},
  title = {A local exchange-correlation potential for the spin polarized case.
	I},
  journal = {Journal of Physics C Solid State Physics},
  year = {1972},
  volume = {5},
  pages = {1629-1642},
  abstract = {The local density theory is developed by Hohenberg, Kohn and Sham
	is extended to the spin polarized case. A spin dependent one- electron
	potential pertinent to ground state properties is obtained from calculations
	of the total energy per electron made with a 'bubble' (or random
	phase) type of dielectric function. The potential is found to be
	well represented by an analytic expression corresponding to a shifted
	and rescaled spin dependent Slater potential. To test this potential
	the momentum dependent spin susceptibility of an electron gas is
	calculated. The results compare favourably with available information
	from other calculations and from experiment. The potential obtained
	in this paper should be useful for split band calculations of magnetic
	materials.},
  adsnote = {Provided by the SAO/NASA Astrophysics Data System},
  adsurl = {http://adsabs.harvard.edu/abs/1972JPhC....5.1629V},
  doi = {10.1088/0022-3719/5/13/012},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/functional/Local_Exchange_Correlation_Potential_For_Spin_Polarized_Case_Von_Barth_J_Phys_C_1972.pdf:PDF},
  owner = {liufenglai},
  review = {Functional proposed for the exchange-correlation functional},
  timestamp = {2009.07.17}
}

@ARTICLE{becke1997density,
  author = {Becke, A.D.},
  title = {Density-functional thermochemistry. V. Systematic optimization of
	exchange-correlation functionals},
  journal = {The Journal of Chemical Physics},
  year = {1997},
  volume = {107},
  pages = {8554},
  doi = {10.1063/1.475007},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/functional/B97.pdf:PDF},
  owner = {liufenglai},
  timestamp = {2010.10.21}
}

@ARTICLE{B95,
  author = {Becke, A.D.},
  title = {Density-functional thermochemistry. IV. A new dynamical correlation
	functional and implications for exact-exchange mixing},
  journal = {Journal of Chemical Physics},
  year = {1996},
  volume = {104},
  pages = {1040--1046},
  number = {3},
  file = {:mine/my_literature/chemistry/quantum_chemistry/DFT/functional/B95correlation.pdf:PDF},
  issn = {0021-9606},
  owner = {liufenglai},
  publisher = {[New York, etc.]: American Institute of Physics.},
  timestamp = {2011.04.04}
}

@ARTICLE{B

license: MIT

repository: murfreesboro/cppints

repo_name: murfreesboro/cppints

extension: bib