Density-Functional Theory of Atoms and MoleculesThis book is a rigorous, unified account of the fundamental principles of the density-functional theory of the electronic structure of matter and its applications to atoms and molecules. Containing a detailed discussion of the chemical potential and its derivatives, it provides an understanding of the concepts of electronegativity, hardness and softness, and chemical reactivity. Both the Hohenberg-Kohn-Sham and the Levy-Lieb derivations of the basic theorems are presented, and extensive references to the literature are included. Two introductory chapters and several appendices provide all the background material necessary beyond a knowledge of elementary quantum theory. The book is intended for physicists, chemists, and advanced students in chemistry. |
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... properties of interest. Note that in this statement there is no mention of the kineticenergy or electronrepulsion parts of Ĥ, because these are universal in that they are determined by N. We say that E is a functional of N and υ(r). 1.3.
... properties of interest. Note that in this statement there is no mention of the kineticenergy or electronrepulsion parts of Ĥ, because these are universal in that they are determined by N. We say that E is a functional of N and υ(r). 1.3.
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... properties of the exchange part of are responsible. where Im is the ionization energy associated with removal of an electron from the orbital λm. This equation is in error, because it Consider now a complete basis set {| fi〉} (for ...
... properties of the exchange part of are responsible. where Im is the ionization energy associated with removal of an electron from the orbital λm. This equation is in error, because it Consider now a complete basis set {| fi〉} (for ...
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Robert G. Parr, Yang Weitao. The longrange properties of the exchange part of are responsible for this remarkable behavior (Handy, Marron, and Silverstone 1969). The operator is not a SturmLiouville operator. For the closedshell case ...
Robert G. Parr, Yang Weitao. The longrange properties of the exchange part of are responsible for this remarkable behavior (Handy, Marron, and Silverstone 1969). The operator is not a SturmLiouville operator. For the closedshell case ...
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... properties of most molecules in their ground states are well accounted for by use of HartreeFock wave functions (Schaefer 1972). In actual implementation of HartreeFock theory (and also in calculations of wave functions to an accuracy ...
... properties of most molecules in their ground states are well accounted for by use of HartreeFock wave functions (Schaefer 1972). In actual implementation of HartreeFock theory (and also in calculations of wave functions to an accuracy ...
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... properties. Another essential point is that these various theorems may or may not hold for approximate eigenfunctions. For example, (1.6.1) holds for exact HartreeFock wave functions (Stanton 1962). Another important theorem is the ...
... properties. Another essential point is that these various theorems may or may not hold for approximate eigenfunctions. For example, (1.6.1) holds for exact HartreeFock wave functions (Stanton 1962). Another important theorem is the ...
Contents
Densityfunctional theory | |
The chemical potential | |
Chemical potential derivatives | |
ThomasFermi and related models | |
Basic principles | |
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Appendix atoms and molecules Bartolotti bond calculations Chapter Chem chemical potential components constrainedsearch convex coordinates correlation energy corresponding defined density density functional theory density matrix density operator densityfunctional theory determined Dreizler eigenstates eigenvalues electron density electronegativity electronic structure electronic systems electrostatic equilibrium exact exchange energy exchangecorrelation energy external potential Fermi Fock formula Gázquez Ghosh given gives gradient expansion grand canonical ensemble grand potential ground groundstate energy Gunnarsson Hamiltonian hardness Hartree–Fock integral interaction kinetic energy kineticenergy Kohn Kohn–Sham equations Lagrange multiplier Langreth Lett Levy Lieb localdensity approximation Lundqvist manyelectron systems method minimization molecular Nalewajski Nelectron noninteracting Nrepresentable number of electrons obtain orbitals parameter Parr particle Perdew Phys problem properties Quantum Chem quantum chemistry reduced density matrix representation secondorder selfinteraction Sham softness spin spindensity spinpolarized theorem ThomasFermi theory timedependent total energy values variational principle wave function Wigner