5. THE LOCAL BASIS REPRESENTATIONS OF THE ELECTRON DENSITY

Helmut Eschrig

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5. THE LOCAL BASIS REPRESENTATIONS OF THE ELECTRON DENSITY

Helmut Eschrig

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This chapter is in the book Optimized LCAO Method and the Electronic Structure of Extended Systems

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Eschrig, Helmut. "5. THE LOCAL BASIS REPRESENTATIONS OF THE ELECTRON DENSITY". Optimized LCAO Method and the Electronic Structure of Extended Systems, Berlin, Boston: De Gruyter, 1988, pp. 98-112. https://doi.org/10.1515/9783112483466-006

Eschrig, H. (1988). 5. THE LOCAL BASIS REPRESENTATIONS OF THE ELECTRON DENSITY. In Optimized LCAO Method and the Electronic Structure of Extended Systems (pp. 98-112). Berlin, Boston: De Gruyter. https://doi.org/10.1515/9783112483466-006

Eschrig, H. 1988. 5. THE LOCAL BASIS REPRESENTATIONS OF THE ELECTRON DENSITY. Optimized LCAO Method and the Electronic Structure of Extended Systems. Berlin, Boston: De Gruyter, pp. 98-112. https://doi.org/10.1515/9783112483466-006

Eschrig, Helmut. "5. THE LOCAL BASIS REPRESENTATIONS OF THE ELECTRON DENSITY" In Optimized LCAO Method and the Electronic Structure of Extended Systems, 98-112. Berlin, Boston: De Gruyter, 1988. https://doi.org/10.1515/9783112483466-006

Eschrig H. 5. THE LOCAL BASIS REPRESENTATIONS OF THE ELECTRON DENSITY. In: Optimized LCAO Method and the Electronic Structure of Extended Systems. Berlin, Boston: De Gruyter; 1988. p.98-112. https://doi.org/10.1515/9783112483466-006

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Chapters in this book

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

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https://doi.org/10.1515/9783112483466-006

Chapters in this book

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

5. THE LOCAL BASIS REPRESENTATIONS OF THE ELECTRON DENSITY

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Chapters in this book

Chapters in this book