Hartree-Fock Ab Initio Treatment of Crystalline Systems
This book presents a computational scheme for calculating the electronic properties of crystalline systems at an ab-ini tio Hartree-Fock level of approximation. The first chapter is devoted to discussing in general terms the limits and capabilities of this approximation in solid state studies, and t...
| Main Authors: | , , |
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| Format: | eBook |
| Language: | English |
| Published: |
Berlin, Heidelberg
Springer Berlin Heidelberg
1988, 1988
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| Edition: | 1st ed. 1988 |
| Series: | Lecture Notes in Chemistry
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| Subjects: | |
| Online Access: | |
| Collection: | Springer Book Archives -2004 - Collection details see MPG.ReNa |
Table of Contents:
- I. Different Approaches to the Study of the Electronic Properties of Periodic Systems
- I. 1 Many-electron systems: the viewpoint of theoretical chemists and physicists
- I. 2 A mosaic of options for the ab initio treatment of crystalline systems
- I. 3 Specific features of crystalline with respect to molecular Hartree-Fock computational schemes
- I. 4 Overcoming the limitations of the all-electron HF perfect-crystal model
- II. Implementation of the Hartree-Fock Equations for Periodic Systems
- II. 1 Introductory remarks
- II. 2 Basis functions and charge distributions
- II. 3 Basic equations
- II. 4 The Coulomb series and the Madelung problem
- II. 5 The exchange series
- II. 6 Interpolation and integration in reciprocal space
- II. 7 Symmetry properties
- II. 8 Choice of basis set and related problems
- II. 9 The CRYSTAL program
- III. Calculation of Observable Quantities in the HF Approximation
- III. 1 Energy and energy related quantities
- III. 2 Band structure and density of states (DOS)
- III. 3 Electron charge density and related quantities
- III. 4 Electron Momentum Distribution (EMD) and related quantities
- Appendices
- A. Solid harmonics and multipolar expansion of Coulomb interactions
- B. Definition of Brillouin Zone and related quantities
- C. The McMurchie-Davidson technique for the evaluation of the molecular integrals
- C1. Hermite gaussian type functions (HGTF)
- C2. The Gaussian product theorem and the expansion in HGTF
- C3. The expansion coefficients E
- a) Recursion in ?
- b) Recursion in ? and /m/ =?
- c) Method of generation
- C4. Overlap and kinetic integrals
- C5. Nuclear attraction integrals
- C6. Two electron repulsion integrals
- D. Symbols and notations
- References