| Description |
1 online resource (344 pages) |
| Series |
International Series of Monographs on Chemistry ; v. 16 |
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International series of monographs on chemistry.
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| Contents |
880-01 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 |
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880-01/(S 6.6 The purely local model6.7 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 Xα 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 |
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4.4 The chemical potential for a pure state and in the canonical ensemble4.5 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 |
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8.2 Spin-density functionals and the local spin-density approximations8.3 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 |
| Summary |
This text 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 volume is intended for physicists, chemists, and advanced students in chemistry |
| Notes |
10. Aspects of atoms and molecules |
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Print version record |
| Subject |
Electronic structure.
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Density functionals.
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Quantum theory.
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Quantum chemistry.
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Density functionals
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Electronic structure
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Quantum chemistry
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Quantum theory
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| Form |
Electronic book
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| Author |
Weitao, Yang
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| ISBN |
9780195357738 |
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0195357736 |
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