CONTENT

Kapitel in diesem Buch

1. Frontmatter 1
2. Preface 5
3. CONTENT 7
4. 1. INTRODUCTION 9
5. 2. THE LCAO FORMALISM 29
6. 3. OPTIMIZATION OF THE BASIS 53
7. 4. WANNIER FUNCTIONS 73
8. 5. THE LOCAL BASIS REPRESENTATIONS OF THE ELECTRON DENSITY 98
9. 6. SIMPLEX METHOD FOR k-SPACE INTEGRATION IN d DIMENSIONS 113
10. 7. POTENTIAL CONSTRUCTION AND ITERATION 130
11. APPENDIX 1. SPHERICAL HARMONIC AND THEIR TRANFSORMATIONS 141
12. APPENDIX 2. SOME USEFUL THEOREMS ON BASIS FUNCTION EXPANSIONS 144
13. APPENDIX 3. RESULTS OF DFT-LCAO BAND STRUCTURE CALCULATIONS FOR ELEMENT METALS 146
14. REFERENCES 216
15. SUBJECT INDEX 220