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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... problem of chemical binding 10.2 Interatomic forces 10.3 Atoms in molecules 10.4 More on the HSAB principle 10.5 Modeling the chemical bond: The bondcharge model 10.6 Semiempirical densityfunctional theory 11. Miscellany 11.1 Scaling ...
... problem of chemical binding 10.2 Interatomic forces 10.3 Atoms in molecules 10.4 More on the HSAB principle 10.5 Modeling the chemical bond: The bondcharge model 10.6 Semiempirical densityfunctional theory 11. Miscellany 11.1 Scaling ...
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... problem in the electronic structure of matter is covered by Schrödinger's equation including the time. In most cases, however, one is concerned with atoms and molecules without timedependent interactions, so we may focus on the ...
... problem in the electronic structure of matter is covered by Schrödinger's equation including the time. In most cases, however, one is concerned with atoms and molecules without timedependent interactions, so we may focus on the ...
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... problem appear in the operator F. Consequently, the HartreeFock method is a nonlinear “selfconsistentfield” method. For a system having an even number of electrons, in what is called the restricted HartreeFock method (RHF), the N ...
... problem appear in the operator F. Consequently, the HartreeFock method is a nonlinear “selfconsistentfield” method. For a system having an even number of electrons, in what is called the restricted HartreeFock method (RHF), the N ...
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... problem in implementation is the complication associated with handling all N orbitals in the HartreeFock equations. The mathematical apparatus is (1.3.8) to (1.3.12). The UHF method can also be used for an even number of electrons ...
... problem in implementation is the complication associated with handling all N orbitals in the HartreeFock equations. The mathematical apparatus is (1.3.8) to (1.3.12). The UHF method can also be used for an even number of electrons ...
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... problem into one (or more) matrix eigenvalue problems of high dimension, in which the matrix elements are calculated from arrays of integrals evaluated for the basis functions. If we call the basis functions χp(r), one can see from (1.1 ...
... problem into one (or more) matrix eigenvalue problems of high dimension, in which the matrix elements are calculated from arrays of integrals evaluated for the basis functions. If we call the basis functions χp(r), one can see from (1.1 ...
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