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Density functional theory /
Quantum mechanics can describe the detailed structure and behavior of matter, from electrons, atoms, and molecules, to the whole universe. It is one of the fields of knowledge that yield extraordinary precessions, limited only by the computational resources available. Among these methods is density...
| Clasificación: | Libro Electrónico |
|---|---|
| Otros Autores: | |
| Formato: | Electrónico eBook |
| Idioma: | Inglés |
| Publicado: |
San Diego :
Academic Press,
1999.
|
| Colección: | Advances in quantum chemistry ;
v.33. |
| Temas: | |
| Acceso en línea: | Texto completo |
Tabla de Contenidos:
- Front Cover; Advances in Quantum Chemistry: Density Functional Theory; Copyright Page; Contents; Contributors; Preface; Chapter 1. Why Density-Gradient Corrections Improve Atomization Energies and Barrier Heights; I. Energy Functionals and Chemical Energetics; 2. Qualitative Explanations for Functional Performance; 3. Density Parameters and Their Averages; 4. Quantitative Explanation of Functional Performance; References; Chapter 2. Second-Order Relations Involving Correlation Energy and Its Functional Derivative; 1. Introduction; 2. Definitions; 3. Different Correlation Energy Functionals
- Chapter 5. In Search of the Correlation Potential1. Introduction; 2. Reference-State Density Functional Theory; 3. Local Response Model; 4. The Bound-Free Correlation Potential; 5. Conclusions; References; Chapter 6. The n-Particle Picture and the Calculation of the Electronic Structure of Atoms, Molecules, and Solids; 1. Introduction; 2. Basic Notions; 3. Generalization of the Hartree-Fock Approximation; 4. Generalization of DFT; 5. Discussion; References; Chapter 7. Gradient-Corrected Exchange Potential Functional with the Correct Asymptotic Behaviour; 1. Introduction
- 2. Towards a Hierarchy in the Conditions Fulfilled by the Functionals3. Importance of the Asymptotic Behaviour for the Potential; 4. Calculation Details; 5. Results and Discussion; 6. Concluding Remarks; References; Chapter 8. Auxiliary Field Representation of Fermion Kinetic Energy Density Functional; 1. Introduction; 2. Background; 3. Free Fermions, General; 4. Extended Generating Functionals; 5. F{nv} in One Dimension; 6. Semi-classical Viewpoint; 7. Explicit Functionals; 8. Prospects; References
- Chapter 9. Using the Exact Kohn-Sham Exchange Energy Density Functional and Potential to Study Errors Introduced by Approximate Correlation Functionals1. Introduction; 2. KLI Method and Atomic Energies; 3. Gradient Corrections in Crystals; 4. Conclusions; References; Chapter 10. Quantum Chemical Molecular Dynamics; 1. Introduction; 2. Forces and Fractional Occupation Numbers; 3. Collinear Ozone Collisions; 4. Collinear (NO)12 Collisions; 5. Halide Photodissociation; 6. Conclusions; References; Chapter 11. A Quantum Monte Carlo Approach to the Adiabatic Connection Method; 1. Introduction