Density fitted local configuration interaction singles method for calculating optical band gaps in periodic systems:
Gespeichert in:
| 1. Verfasser: | |
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| Format: | Abschlussarbeit Buch |
| Sprache: | English |
| Veröffentlicht: |
2012
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| Schlagworte: | |
| Online-Zugang: | Volltext https://nbn-resolving.org/urn:nbn:de:bvb:355-epub-267945 Inhaltsverzeichnis |
| Beschreibung: | IX, 128 S. graph. Darst. |
Internformat
MARC
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| 245 | 1 | 0 | |a Density fitted local configuration interaction singles method for calculating optical band gaps in periodic systems |c vorgelegt von Marco Lorenz |
| 264 | 1 | |c 2012 | |
| 300 | |a IX, 128 S. |b graph. Darst. | ||
| 336 | |b txt |2 rdacontent | ||
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| 502 | |a Regensburg, Univ., Diss., 2012 | ||
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| 650 | 0 | 7 | |a Festkörper |0 (DE-588)4016918-2 |2 gnd |9 rswk-swf |
| 650 | 0 | 7 | |a Exziton |0 (DE-588)4016091-9 |2 gnd |9 rswk-swf |
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Datensatz im Suchindex
| _version_ | 1804149678848081920 |
|---|---|
| adam_text | IMAGE 1
CONTENTS
1 INTRODUCTION 6
1.1 MOLECULES 7
1.1.1 EXCITED STATE CIS THEORY 7
1.1.2 DIAGRAMMATIC TECHNIQUE FOR SPATIAL ORBITALS 9
1.1.3 DIAGRAMS FOR CIS 12
1.1.4 DENSITY FITTING APPROXIMATION 12
1.1.5 LOCAL SPACE 15
1.2 PERIODIC SYSTEMS 16
1.2.1 EXCITED STATE CIS THEORY 16
1.2.2 T-POINT EXCITATIONS 17
1.2.3 DAVIDSON DIAGONALIZATION 18
1.3 STRUCTURE OF THE THESIS 21
2 PERIODIC DF LOCAL CIS METHOD FOR POLYMERS 22
2.1 INTRODUCTION 22
2.2 PERIODIC LOCAL CIS METHOD 25
2.2.1 THE EXCITONIC CIS WAVEFUNCTION 25
2.2.2 THE CIS EQUATIONS 27
2.2.3 DAVIDSON PROCEDURE 28
2.2.4 LOCAL REPRESENTATION 29
2.2.5 CALCULATION OF THE VC TERMS 34
2.3 IMPLEMENTATION 38
2.3.1 INTRODUCTION OF A K -MESH AND THE SUPERCELL 38
3
HTTP://D-NB.INFO/1030593531
IMAGE 2
CONTENTS 4
2.3.2 THE N O R M OF THE CIS VECTOR 41
2.3.3 EVALUATION OF THE TRANSFORMATION MATRICES 43
2.3.4 DENSITY FITTING A N D THE RANGES FOR LATTICE SUMMATIONS 44
2.3.5 THE INITIAL GUESS FOR THE DAVIDSON PROCEDURE 47
2.4 CALCULATIONS 49
2.5 CONCLUSIONS 60
3 PERIODIC DF LOCAL CIS METHOD FOR SOLIDS 62
3.1 INTRODUCTION 62
3.2 PERIODIC LOCAL CIS THEORY 64
3.2.1 CYCLIC MODEL VERSUS WIGNER-SEITZ SUPERCELL TRUNCATED
INFINITE MODEL OF A CRYSTAL 67
3.2.2 DENSITY FITTING FOR THE COULOMB TERM 69
3.2.3 DENSITY FITTING FOR THE EXCHANGE TERM 73
3.3 IMPLEMENTATION REMARKS 77
3.4 CALCULATIONS A N D DISCUSSIONS 80
3.4.1 CONVERGENCE WITH RESPECT TO THE PARAMETERS OF THE
COMPUTATIONAL SCHEME 80
3.4.2 LOCALIZATION OF THE CIS COEFFICIENTS 82
3.4.3 CONVERGENCE WITH RESPECT TO RECIPROCAL SPACE SAM
PLING AND WIGNER-SEITZ SUPERCELL SIZE 88
3.4.4 COMPARISON TO EXPERIMENT 89
3.5 CONCLUSIONS 91
4 INVESTIGATIONS ON BASIS SET EFFECTS 93
4.1 INTRODUCTION 93
4.2 CALCULATIONS A N D DISCUSSIONS 95
4.3 CONCLUSIONS 97
5 SUMMARY 98
A SUPPLEMENTARY DATA 100
A.L SUPPLEMENTARY DATA FOR CHAPTER 2 100
IMAGE 3
CONTENTS 5
A.2 SUPPLEMENTARY DATA FOR CHAPTER 3 106
A.3 SUPPLEMENTARY DATA FOR CHAPTER 4 118
BIBLIOGRAPHY 119
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| any_adam_object | 1 |
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| author_facet | Lorenz, Marco |
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| dewey-ones | 541 - Physical chemistry |
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| dewey-search | 541.28 |
| dewey-sort | 3541.28 |
| dewey-tens | 540 - Chemistry and allied sciences |
| discipline | Chemie / Pharmazie |
| format | Thesis Book |
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| spelling | Lorenz, Marco Verfasser aut Density fitted local configuration interaction singles method for calculating optical band gaps in periodic systems vorgelegt von Marco Lorenz 2012 IX, 128 S. graph. Darst. txt rdacontent n rdamedia nc rdacarrier Regensburg, Univ., Diss., 2012 Quantenchemie (DE-588)4047979-1 gnd rswk-swf Festkörper (DE-588)4016918-2 gnd rswk-swf Exziton (DE-588)4016091-9 gnd rswk-swf (DE-588)4113937-9 Hochschulschrift gnd-content Exziton (DE-588)4016091-9 s Festkörper (DE-588)4016918-2 s Quantenchemie (DE-588)4047979-1 s DE-604 Erscheint auch als Online-Ausgabe urn:nbn:de:bvb:355-epub-267945 http://epub.uni-regensburg.de/26794/ Verlag kostenfrei Volltext https://nbn-resolving.org/urn:nbn:de:bvb:355-epub-267945 Resolving-System DNB Datenaustausch application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=025420486&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA Inhaltsverzeichnis |
| spellingShingle | Lorenz, Marco Density fitted local configuration interaction singles method for calculating optical band gaps in periodic systems Quantenchemie (DE-588)4047979-1 gnd Festkörper (DE-588)4016918-2 gnd Exziton (DE-588)4016091-9 gnd |
| subject_GND | (DE-588)4047979-1 (DE-588)4016918-2 (DE-588)4016091-9 (DE-588)4113937-9 |
| title | Density fitted local configuration interaction singles method for calculating optical band gaps in periodic systems |
| title_auth | Density fitted local configuration interaction singles method for calculating optical band gaps in periodic systems |
| title_exact_search | Density fitted local configuration interaction singles method for calculating optical band gaps in periodic systems |
| title_full | Density fitted local configuration interaction singles method for calculating optical band gaps in periodic systems vorgelegt von Marco Lorenz |
| title_fullStr | Density fitted local configuration interaction singles method for calculating optical band gaps in periodic systems vorgelegt von Marco Lorenz |
| title_full_unstemmed | Density fitted local configuration interaction singles method for calculating optical band gaps in periodic systems vorgelegt von Marco Lorenz |
| title_short | Density fitted local configuration interaction singles method for calculating optical band gaps in periodic systems |
| title_sort | density fitted local configuration interaction singles method for calculating optical band gaps in periodic systems |
| topic | Quantenchemie (DE-588)4047979-1 gnd Festkörper (DE-588)4016918-2 gnd Exziton (DE-588)4016091-9 gnd |
| topic_facet | Quantenchemie Festkörper Exziton Hochschulschrift |
| url | http://epub.uni-regensburg.de/26794/ https://nbn-resolving.org/urn:nbn:de:bvb:355-epub-267945 http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=025420486&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA |
| work_keys_str_mv | AT lorenzmarco densityfittedlocalconfigurationinteractionsinglesmethodforcalculatingopticalbandgapsinperiodicsystems |