Optimized LCAO method and the electronic structure of extended systems:
Gespeichert in:
| 1. Verfasser: | |
|---|---|
| Format: | Buch |
| Sprache: | German |
| Veröffentlicht: |
Berlin
Akad.-Verl.
1988
|
| Schlagworte: | |
| Online-Zugang: | Inhaltsverzeichnis |
| Beschreibung: | Literaturverz. S. 216 - 219 |
| Beschreibung: | 221 S. Ill. |
| ISBN: | 3055002539 |
Internformat
MARC
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Datensatz im Suchindex
| _version_ | 1804141327913320448 |
|---|---|
| adam_text | 7
CONTENT
1. INTRODUCTION 9
1.1. THE ADIABATIC APPROXIMATION 9
1.2. DENSITY FUNCTIONAL THEORY 11
1.3. QUASI-PARTIOLES 20
2. THE L0A0 FORMAL!EM 29
2.1. ATOMIC ONE-PARTICLE WAVEFUNCTIONS 30
2.2. THE LCAO SECULAR EQUATIONS 38
2.3. THE CASE OF THE BANDSTRUCTURE OF A CRYSTALLINE SOLID 41
2.4. MULTI-CENTRE INTEGRALS 46
3. OPTIMIZATION OF THE BASIS 53
3.1. PARAM ETRIZATION OF THE BASIS STATES 53
3.2. EMPTY LATTICE TESTS 55
3.3. OPTIMUM BASIS LCAO BAND CALCULATION FOR REAL CRYSTALS 68
4. WANNIER FUNOTIONS 73
4.1. LCAO INTERPOLATION 73
4.2. ONE-BAND WANNIER FUNCTIONS 77
4.3. MULTI-BAND WANNIER FUNCTIONS 83
4.4. AN EXAMPLE 87
4.5. THE RECURSION METHOD FOR RESOLVENT OPERATOR MATRIX ELEMENTS 90
4.6. THE CHEMICAL PSEUDO-POTENTIAL 96
5. THE LOOAL BASIS REPRESENTATIONS OF THE ELEOTRON DENSITY 98
5.1. SYMMETRY 98
5.2. THE TOTAL ELECTRON DENSITY 104
5.3. THE CASE OF A CRYSTAL LATTICE 106
5.4. CORE, NET, AND OVERLAP DENSITIES 109
HTTP://D-NB.INFO/890609926
8
CONTENT
6. SIMPLEX METHODS FOR K-SPAOE INTEGRATIONS IN D DIMENSIONS 113
6.1. INTEGRALS CONTAINING ONE SINGULAR FUNCTION 114
6.2. INTEGRALS CONTAINING TWO SINGULAR FUNCTIONS 119
6.3. AN EXAMPLE 124
6.4. COMPARISON WITH THE PROXIMITY VOLUME METHOD 127
7. POTENTIAL OONSTRUOTION AND ITERATION 130
7.1. PRINCIPLES OF POTENTIAL CONSTRUCTION 130
7.2. THE HARTREE PART OF THE POTENTIAL 132
7.3. THE EXCHANGE AND CORRELATION POTENTIAL 135
7.4. ITERATION OF A HIGH-DIMENSIONAL NON-LINEAR VECTOR EQUATION 137
APPENDIX 1. SPHERICAL HARMONICS AND THEIR TRANSFORMATIONS 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
|
| any_adam_object | 1 |
| author | Eschrig, Helmut |
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| author_role | aut |
| author_sort | Eschrig, Helmut |
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| building | Verbundindex |
| bvnumber | BV025873450 |
| classification_rvk | UP 4000 |
| ctrlnum | (OCoLC)844872751 (DE-599)BVBBV025873450 |
| discipline | Physik |
| format | Book |
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| id | DE-604.BV025873450 |
| illustrated | Illustrated |
| indexdate | 2024-07-09T22:14:07Z |
| institution | BVB |
| isbn | 3055002539 |
| language | German |
| oai_aleph_id | oai:aleph.bib-bvb.de:BVB01-019120658 |
| oclc_num | 844872751 |
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| owner_facet | DE-11 |
| physical | 221 S. Ill. |
| publishDate | 1988 |
| publishDateSearch | 1988 |
| publishDateSort | 1988 |
| publisher | Akad.-Verl. |
| record_format | marc |
| spelling | Eschrig, Helmut Verfasser aut Optimized LCAO method and the electronic structure of extended systems by Helmut Eschrig Berlin Akad.-Verl. 1988 221 S. Ill. txt rdacontent n rdamedia nc rdacarrier Literaturverz. S. 216 - 219 Elektronenstruktur (DE-588)4129531-6 gnd rswk-swf LCAO-Methode (DE-588)4166978-2 gnd rswk-swf Metall (DE-588)4038860-8 gnd rswk-swf Kristall (DE-588)4033209-3 gnd rswk-swf Metall (DE-588)4038860-8 s LCAO-Methode (DE-588)4166978-2 s DE-604 Kristall (DE-588)4033209-3 s Elektronenstruktur (DE-588)4129531-6 s DNB Datenaustausch application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=019120658&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA Inhaltsverzeichnis |
| spellingShingle | Eschrig, Helmut Optimized LCAO method and the electronic structure of extended systems Elektronenstruktur (DE-588)4129531-6 gnd LCAO-Methode (DE-588)4166978-2 gnd Metall (DE-588)4038860-8 gnd Kristall (DE-588)4033209-3 gnd |
| subject_GND | (DE-588)4129531-6 (DE-588)4166978-2 (DE-588)4038860-8 (DE-588)4033209-3 |
| title | Optimized LCAO method and the electronic structure of extended systems |
| title_auth | Optimized LCAO method and the electronic structure of extended systems |
| title_exact_search | Optimized LCAO method and the electronic structure of extended systems |
| title_full | Optimized LCAO method and the electronic structure of extended systems by Helmut Eschrig |
| title_fullStr | Optimized LCAO method and the electronic structure of extended systems by Helmut Eschrig |
| title_full_unstemmed | Optimized LCAO method and the electronic structure of extended systems by Helmut Eschrig |
| title_short | Optimized LCAO method and the electronic structure of extended systems |
| title_sort | optimized lcao method and the electronic structure of extended systems |
| topic | Elektronenstruktur (DE-588)4129531-6 gnd LCAO-Methode (DE-588)4166978-2 gnd Metall (DE-588)4038860-8 gnd Kristall (DE-588)4033209-3 gnd |
| topic_facet | Elektronenstruktur LCAO-Methode Metall Kristall |
| url | http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=019120658&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA |
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