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Density-Functional Theory of Atoms and Molecules.
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 t...
| Clasificación: | Libro Electrónico |
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| Autor principal: | |
| Otros Autores: | |
| Formato: | Electrónico eBook |
| Idioma: | Inglés |
| Publicado: |
Oxford :
Oxford University Press,
2015.
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| Colección: | International series of monographs on chemistry.
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| Temas: | |
| Acceso en línea: | Texto completo |
Tabla de Contenidos:
- 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.
- 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.
- 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.