Kapitel
Lizenziert
Nicht lizenziert
Erfordert eine Authentifizierung
3. OPTIMIZATION OF THE BASIS
-
Helmut Eschrig
Sie haben derzeit keinen Zugang zu diesem Inhalt.
Sie haben derzeit keinen Zugang zu diesem Inhalt.
Kapitel in diesem Buch
- Frontmatter 1
- Preface 5
- CONTENT 7
- 1. INTRODUCTION 9
- 2. THE LCAO FORMALISM 29
- 3. OPTIMIZATION OF THE BASIS 53
- 4. WANNIER FUNCTIONS 73
- 5. THE LOCAL BASIS REPRESENTATIONS OF THE ELECTRON DENSITY 98
- 6. SIMPLEX METHOD FOR k-SPACE INTEGRATION IN d DIMENSIONS 113
- 7. POTENTIAL CONSTRUCTION AND ITERATION 130
- APPENDIX 1. SPHERICAL HARMONIC AND THEIR TRANFSORMATIONS 141
- APPENDIX 2. SOME USEFUL THEOREMS ON BASIS FUNCTION EXPANSIONS 144
- APPENDIX 3. RESULTS OF DFT-LCAO BAND STRUCTURE CALCULATIONS FOR ELEMENT METALS 146
- REFERENCES 216
- SUBJECT INDEX 220
Kapitel in diesem Buch
- Frontmatter 1
- Preface 5
- CONTENT 7
- 1. INTRODUCTION 9
- 2. THE LCAO FORMALISM 29
- 3. OPTIMIZATION OF THE BASIS 53
- 4. WANNIER FUNCTIONS 73
- 5. THE LOCAL BASIS REPRESENTATIONS OF THE ELECTRON DENSITY 98
- 6. SIMPLEX METHOD FOR k-SPACE INTEGRATION IN d DIMENSIONS 113
- 7. POTENTIAL CONSTRUCTION AND ITERATION 130
- APPENDIX 1. SPHERICAL HARMONIC AND THEIR TRANFSORMATIONS 141
- APPENDIX 2. SOME USEFUL THEOREMS ON BASIS FUNCTION EXPANSIONS 144
- APPENDIX 3. RESULTS OF DFT-LCAO BAND STRUCTURE CALCULATIONS FOR ELEMENT METALS 146
- REFERENCES 216
- SUBJECT INDEX 220
