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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... determination 4. W. G. Richards, H. P. Trivedi, and D. L. Cooper: Spinorbit coupling in molecules 5. C. F. Cullis and M. M. Hirschler: The combustion of organic polymers 6. R. T. Bailey, A. M. North, and R. A. Pethrick: Molecular motion ...
... determination 4. W. G. Richards, H. P. Trivedi, and D. L. Cooper: Spinorbit coupling in molecules 5. C. F. Cullis and M. M. Hirschler: The combustion of organic polymers 6. R. T. Bailey, A. M. North, and R. A. Pethrick: Molecular motion ...
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... determining approximate and Ēk encounter orthogonality difficulties. For example, given Ē1 is not necessarily above El unless is orthogonal to the exact Ψ0. To summarize: For a system of N electrons and given nuclear potential υ(r) ...
... determining approximate and Ēk encounter orthogonality difficulties. For example, given Ē1 is not necessarily above El unless is orthogonal to the exact Ψ0. To summarize: For a system of N electrons and given nuclear potential υ(r) ...
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... determined by N. We say that E is a functional of N and υ(r). 1.3. The. HartreeFock. approximation. Suppose now that Ψ is approximated as an antisymmetrized product of Northonormal spin orbitals ψi(x), each a product of a spatial orbital ...
... determined by N. We say that E is a functional of N and υ(r). 1.3. The. HartreeFock. approximation. Suppose now that Ψ is approximated as an antisymmetrized product of Northonormal spin orbitals ψi(x), each a product of a spatial orbital ...
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... determined by some recourse to experimental data, in which case one has a semiempirical method (Parr 1963, Segal 1977). Such details are of course vital, but here they will not be of much concern to us in the present exposition. 1.4 ...
... determined by some recourse to experimental data, in which case one has a semiempirical method (Parr 1963, Segal 1977). Such details are of course vital, but here they will not be of much concern to us in the present exposition. 1.4 ...
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... determination of all 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 ...
... determination of all 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 ...
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