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Theoretical and computational developments in modern density functional theory /
| Clasificación: | Libro Electrónico |
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| Otros Autores: | |
| Formato: | Electrónico eBook |
| Idioma: | Inglés |
| Publicado: |
Hauppauge, N.Y. :
Nova Science Publishers,
©2012.
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| Colección: | Physics research and technology.
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| Temas: | |
| Acceso en línea: | Texto completo |
Tabla de Contenidos:
- THEORETICAL AND COMPUTATIONAL DEVELOPMENTS IN MODERN DENSITY FUNCTIONAL THEORY; THEORETICAL AND COMPUTATIONAL DEVELOPMENTS IN MODERN DENSITY FUNCTIONAL THEORY; LIBRARY OF CONGRESS CATALOGING-IN-PUBLICATION DATA; CONTENTS; PREFACE; Chapter 1: DENSITY FUNCTIONAL THEORY: FROM FUNDAMENTAL PRECEPTS TO NONLOCAL EXCHANGE- CORRELATION FUNCTIONALS; Abstract; I. The Electronic Structure Problem; II. Density Functional Theory (DFT); A. Overview; B. The Ground-State Electron Density as the Descriptor of Electronic Systems: The First Hohenberg-Kohn Theorem.
- C. The Variational Principle for the Ground-State Electron Density: The Second Hohenberg-Kohn TheoremD. Orbitals Regained: The Kohn-Sham Equations; E. Spin-Density Functional Theory; F. The Exchange-Correlation Energy Functional; III. The Uniform Electron Gas (UEG); A. Basic Concepts; B. The Exact Exchange Hole of the Uniform Electron Gas; C. Short-Range Correlation in the UEG: The Overhauser Model; D. An Approximation to the UEG's the Exchange-Correlation Hole: The Model of Gori-Giorgi and Perdew; IV. Approximations and Challenges in DFT; A. Jacob's Ladder; B. Challenges for DFT.
- C. Systematic Errors in Exchange-Correlation FunctionalsIV. A Way Forward? Nonlocal Two-Point Functionals; A. Overview; B. Initial Assessment of the 2-Point Weighted DensityApproximation (2-WDA); C. Implementation of Weighted Density Approximations; D. An Alternative Based on the Direct Correlation Function (DCF); VI. Summary; References; Chapter 2: RECENT PROGRESS TOWARDS IMPROVED EXCHANGE-CORRELATION DENSITY-FUNCTIONALS; Abstract; Introduction; Summary of DFT's Basic Concepts; Approximate Exchange-Correlation Functionals; Construction and Tests of New Exchange-Correlation Functionals.
- The Local Correlation FunctionalThe First GGA Correlation Functional; The Second GGA Correlation Functional; The Exchange-Correlation Functionals; Tests and Performance Assessment; Conclusion; Acknowledgments; References; Chapter 3: CONSTRAINED OPTIMIZED EFFECTIVE POTENTIAL APPROACH FOR EXCITED STATES; Abstract; 1. Introduction; 2. Outline of the Asymptotic Projection Method; 2.1. Constrained Eigenvalue Problem and Rayleigh-Ritz Variational Principle; 2.2. The Basic Theorem of the Asymptotic Projection Method; 2.3. Equivalence of the Original and Modified Problem.
- 2.4. Comparison with Other Methods3. Excited-State Theory Based on the Asymptotic Projection Method; 3.1. Constrained Variational Problem for Excited States; 3.2. Variational Theorems and Bounding Properties for Excited-State Energies; 3.3. Some Problems and Specific Features of SCF Excited-States Calculations; 3.4. Orthogonality Constraints for Single-Determinantal Wave Functions; 4. Amended Hartree-Fock and the Exchange-Only Kohn-Sham Equations for Singly and Doubly Excited States; 4.1. Amended Hartree-Fock Equations for Singly Excited States.