Density-Functional Theory of Atoms and Molecules.

Intro -- Contents -- 1. Elementary wave mechanics -- 1.1 The Schrödinger equation -- 1.2 Variational principle for the ground state -- 1.3 The Hartree-Fock approximation -- 1.4 Correlation energy -- 1.5 Electron density -- 1.6 Hellmann-Feynman theorems and virial theorem -- 2. Density matrices -- 2.1 Description of quantum states and the Dirac notation -- 2.2 Density operators -- 2.3 Reduced density matrices for fermion systems -- 2.4 Spinless density matrices -- 2.5 Hartree-Fock theory in density-matrix form -- 2.6 The N-representability of reduced density matrices -- 2.7 Statistical mechanics -- 3. Density-functional theory -- 3.1 The original idea: The Thomas-Fermi model -- 3.2 The Hohenberg-Kohn theorems -- 3.3 The &amp -- #965 -- - and N-representability of an electron density -- 3.4 The Levy constrained-search formulation -- 3.5 Finite-temperature canonical-ensemble theory -- 3.6 Finite-temperature grand-canonical-ensemble theory -- 3.7 Finite-temperature ensemble theory of classical systems -- 4. The chemical potential -- 4.1 Chemical potential in the grand canonical ensemble at zero temperature -- 4.2 Physical meaning of the chemical potential -- 4.3 Detailed consideration of the grand canonical ensemble near zero temperature -- 4.4 The chemical potential for a pure state and in the canonical ensemble -- 4.5 Discussion -- 5. Chemical potential derivatives -- 5.1 Change from one ground state to another -- 5.2 Electronegativity and electronegativity equalization -- 5.3 Hardness and softness -- 5.4 Reactivity index: the Fukui function -- 5.5 Local softness, local hardness, and softness and hardness kernels -- 6. Thomas-Fermi and related models -- 6.1 The traditional TF and TFD models -- 6.2 Implementation -- 6.3 Three theorems in Thomas-Fermi theory -- 6.4 Assessment and modification -- 6.5 An alternative derivation and a Gaussian model.

6.6 The purely local model -- 6.7 Conventional gradient correction -- 6.8 The Thomas-Fermi-Dirac-Weizsacker model -- 6.9 Various related considerations -- 7. The Kohn-Sham method: Basic principles -- 7.1 Introduction of orbitals and the Kohn-Sham equations -- 7.2 Derivation of the Kohn-Sham equations -- 7.3 More on the kinetic-energy functional -- 7.4 Local-density and X&amp -- #945 -- approximations -- 7.5 The integral formulation -- 7.6 Extension to nonintegral occupation numbers and the transition-state concept -- 8. The Kohn-Sham method: Elaboration -- 8.1 Spin-density-functional theory -- 8.2 Spin-density functionals and the local spin-density approximations -- 8.3 Self-interaction correction -- 8.4 The Hartree-Fock-Kohn-Sham method -- 8.5 The exchange-correlation-energy functional via the exchange-correlation hole -- 8.6 The exchange-correlation-energy functional via wave-vector analysis -- 8.7 Other studies of the exchange-correlation-energy functional -- 9. Extensions -- 9.1 Finite-temperature Kohn-Sham theory -- 9.2 Excited states -- 9.3 Time-dependent systems -- 9.4 Dynamic linear response -- 9.5 Density-matrix-functional theory -- 9.6 Nonelectronic and multicomponent systems -- 10. Aspects of atoms and molecules -- 10.1 Remarks on the 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 bond-charge model -- 10.6 Semiempirical density-functional theory -- 11. Miscellany -- 11.1 Scaling relations -- 11.2 A maximum-entropy approach to density-functional theory -- 11.3 Other topics -- 11.4 Final remarks -- Appendix A: Functionals -- Appendix B: Convex functions and functionals -- Appendix C: Second quantization for fermions -- Appendix D: The Wigner distribution function and the h semiclassical expansion.

Appendix E: The uniform electron gas -- Appendix F: Tables of values of electronegativities and hardnesses -- Appendix G: The review literature of density-functional theory -- Bibliography -- Author index -- A -- B -- C -- D -- E -- F -- G -- H -- I -- J -- K -- L -- M -- N -- O -- P -- Q -- R -- S -- T -- V -- W -- X -- Y -- Z -- Subject index -- A -- B -- C -- D -- E -- F -- G -- H -- I -- J -- K -- L -- M -- N -- O -- P -- R -- S -- T -- U -- V -- W -- X.

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Electronic reproduction. Ann Arbor, Michigan : ProQuest Ebook Central, 2024. Available via World Wide Web. Access may be limited to ProQuest Ebook Central affiliated libraries.