Optimized LCAO Method and the Electronic Structure of Extended Systems

Book

Language: German

Published/Copyright: 1988

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

Publishing information

Pages and Images/Illustrations in book

eBook published on:

January 19, 2022

eBook ISBN:

9783112483466

Hardcover published on:

January 14, 1989

Hardcover ISBN:

9783112483459

Original publisher:

Akademie-Verlag Berlin

Edition:

Reprint 2021

Pages and Images/Illustrations in book

Main content:

228

Other:

80 Figures

https://doi.org/10.1515/9783112483466

eBook ISBN: 9783112483466

Hardcover ISBN: 9783112483459

Audience(s) for this book

College/higher education;

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Manufacturer information:
Walter de Gruyter GmbH
Genthiner Straße 13
10785 Berlin
productsafety@degruyterbrill.com

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