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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... kineticenergy functional 7.4 Localdensity and Xα approximations 7.5 The integral formulation 7.6 Extension to nonintegral occupation numbers and the transitionstate concept 8. The KohnSham method: Elaboration 8.1 Spindénsityfunctional ...
... kineticenergy functional 7.4 Localdensity and Xα approximations 7.5 The integral formulation 7.6 Extension to nonintegral occupation numbers and the transitionstate concept 8. The KohnSham method: Elaboration 8.1 Spindénsityfunctional ...
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... kinetic energy operator, is the electronnucleus attraction energy operator, and is the electronelectron repulsion energy operator. The total energy W is the electronic energy E plus the nucleusnucleus repulsion energy That is, It is ...
... kinetic energy operator, is the electronnucleus attraction energy operator, and is the electronelectron repulsion energy operator. The total energy W is the electronic energy E plus the nucleusnucleus repulsion energy That is, It is ...
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... energy eigenvalues Ek. The set ΨK is complete, and the ΨK may always be taken to be orthogonal and normalized [in accordance with (1.1.10)], We denote the groundstate wave function and energy ... kinetic and potential energies are given by ...
... energy eigenvalues Ek. The set ΨK is complete, and the ΨK may always be taken to be orthogonal and normalized [in accordance with (1.1.10)], We denote the groundstate wave function and energy ... kinetic and potential energies are given by ...
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... energy E[N, υ] and other 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 ...
... energy E[N, υ] and other 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 ...
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... kinetic energy integrals, electronnucleus attraction integrals, and electronelectron repulsion integrals, Sometimes these are all computed exactly, in which case one says that one has an ab initio method. (For reviews, see Schaefer 1977 ...
... kinetic energy integrals, electronnucleus attraction integrals, and electronelectron repulsion integrals, Sometimes these are all computed exactly, in which case one says that one has an ab initio method. (For reviews, see Schaefer 1977 ...
Contents
Densityfunctional theory | |
The chemical potential | |
Chemical potential derivatives | |
ThomasFermi and related models | |
Basic principles | |
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Common terms and phrases
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