Environment-dependent crystal-field tight-binding based on density-functional theory: = Umgebungsabhängiges Kristallfeld-Tight-Binding basierend auf Dichtefunktionaltheorie
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| Main Author: | |
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| Format: | Thesis Book |
| Language: | English |
| Published: |
2013
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| Subjects: | |
| Online Access: | Volltext Volltext http://d-nb.info/1036774902/34 Inhaltsverzeichnis |
| Physical Description: | XVI, 148 S. Ill., graph. Darst. 21 cm |
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Record in the Search Index
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| adam_text | CONTENTS
KURZZUSAMMENFASSUNG I
ABSTRACT V
DANKSAGUNG (ACKNOWLEDGMENT) IX
NOTATION AND CONSTANTS XI
I. INTRODUCTION 1
I.I. ATOMISTIC SIMULATIONS ON DIFFERENT SCALES 1
II. ELECTRONIC STRUCTURE THEORY 9
II.I. WAVE MECHANICS 10
11.2. HARTREE-FOCK THEORY 17
11.3. DENSITY-FUNCTIONAL THEORY 24
11.4. NUMERICAL CALCULATIONS 31
III. THE TIGHT-BINDING METHOD 33
III.
1. NON-SELF-CONSISTENT DFT 33
111.2.
THE TIGHT-BINDING METHOD 37
111.3.
IMPLEMENTATIONS OF THE TB METHOD 42
IV. FROM DFT TO TIGHT-BINDING 53
IV.
1. COMPUTATIONAL SET-UP 54
IV.2. MINIMAL AO BASIS REPRESENTATION 55
IV.3.
OPTIMIZATION OF AO BASIS SETS 58
IV.4.
OPTIMIZED MINIMAL BASIS SETS 65
IV.5. DERIVATION OF TIGHT-BINDING PARAMETERS 75
HTTP://D-NB.INFO/1038284023
XIV
CONTENTS
V. CRYSTAL-FIELD INTERACTIONS IN TIGHT-BINDING
85
V.I. CRYSTAL-FIELD INTERACTIONS 86
V.2. PARAMETRIZATION OF CRYSTAL-FIELD INTERACTIONS 88
V.3. A CRYSTAL-FIELD TIGHT-BINDING MODEL FOR CARBON 95
V.4. A CRYSTAL-FIELD TIGHT-BINDING MODEL FOR TITANIUM 104
VI. TOTAL ENERGY AND CF-TB MODELS
111
VI.I. THE INVARIANCE OF THE TOTAL ENERGY 111
VI.2. ENERGY PARTITIONING 113
VI.3. CRYSTAL-FIELD TIGHT-BINDING BAND SUMS 115
VII. SUMMARY AND OUTLOOK
119
A. ADDITIONAL DERIVATIONS
123
A.I. ORBITAL DEPENDENT ELECTRON DENSITY 123
A.2. ANALYTIC ROTATION OF TWO-CENTER INTEGRALS 125
A.3. RADIAL SCHRODINGER EQUATION 126
A.4. CONFINEMENT POTENTIAL 128
B. TIGHT-BINDING PARAMETERS
131
BILBLIOGRAPHY
148
CURRICULUM VITAE
149
|
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| dewey-ones | 530 - Physics |
| dewey-raw | 530.41101 |
| dewey-search | 530.41101 |
| dewey-sort | 3530.41101 |
| dewey-tens | 530 - Physics |
| discipline | Physik |
| format | Thesis Book |
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| institution | BVB |
| language | English |
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| spelling | Urban, Alexander 1983- Verfasser (DE-588)1038283833 aut Environment-dependent crystal-field tight-binding based on density-functional theory = Umgebungsabhängiges Kristallfeld-Tight-Binding basierend auf Dichtefunktionaltheorie vorgelegt von Alexander Urban Umgebungsabhängiges Kristallfeld-Tight-Binding basierend auf Dichtefunktionaltheorie 2013 XVI, 148 S. Ill., graph. Darst. 21 cm txt rdacontent n rdamedia nc rdacarrier Erlangen-Nürnberg, Univ., Diss., 2012 Elektronenstruktur (DE-588)4129531-6 gnd rswk-swf Dichtefunktionalformalismus (DE-588)4258514-4 gnd rswk-swf Computational chemistry (DE-588)4290091-8 gnd rswk-swf (DE-588)4113937-9 Hochschulschrift gnd-content Dichtefunktionalformalismus (DE-588)4258514-4 s Elektronenstruktur (DE-588)4129531-6 s Computational chemistry (DE-588)4290091-8 s DE-604 Erscheint auch als Online-Ausgabe urn:nbn:de:bvb:29-opus-47178 https://open.fau.de/handle/openfau/3457 Verlag kostenfrei Volltext https://nbn-resolving.org/urn:nbn:de:bvb:29-opus-47178 Resolvingsystem kostenfrei Volltext http://d-nb.info/1036774902/34 Langzeitarchivierung Nationalbibliothek DNB Datenaustausch application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=026736160&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA Inhaltsverzeichnis |
| spellingShingle | Urban, Alexander 1983- Environment-dependent crystal-field tight-binding based on density-functional theory = Umgebungsabhängiges Kristallfeld-Tight-Binding basierend auf Dichtefunktionaltheorie Elektronenstruktur (DE-588)4129531-6 gnd Dichtefunktionalformalismus (DE-588)4258514-4 gnd Computational chemistry (DE-588)4290091-8 gnd |
| subject_GND | (DE-588)4129531-6 (DE-588)4258514-4 (DE-588)4290091-8 (DE-588)4113937-9 |
| title | Environment-dependent crystal-field tight-binding based on density-functional theory = Umgebungsabhängiges Kristallfeld-Tight-Binding basierend auf Dichtefunktionaltheorie |
| title_alt | Umgebungsabhängiges Kristallfeld-Tight-Binding basierend auf Dichtefunktionaltheorie |
| title_auth | Environment-dependent crystal-field tight-binding based on density-functional theory = Umgebungsabhängiges Kristallfeld-Tight-Binding basierend auf Dichtefunktionaltheorie |
| title_exact_search | Environment-dependent crystal-field tight-binding based on density-functional theory = Umgebungsabhängiges Kristallfeld-Tight-Binding basierend auf Dichtefunktionaltheorie |
| title_full | Environment-dependent crystal-field tight-binding based on density-functional theory = Umgebungsabhängiges Kristallfeld-Tight-Binding basierend auf Dichtefunktionaltheorie vorgelegt von Alexander Urban |
| title_fullStr | Environment-dependent crystal-field tight-binding based on density-functional theory = Umgebungsabhängiges Kristallfeld-Tight-Binding basierend auf Dichtefunktionaltheorie vorgelegt von Alexander Urban |
| title_full_unstemmed | Environment-dependent crystal-field tight-binding based on density-functional theory = Umgebungsabhängiges Kristallfeld-Tight-Binding basierend auf Dichtefunktionaltheorie vorgelegt von Alexander Urban |
| title_short | Environment-dependent crystal-field tight-binding based on density-functional theory |
| title_sort | environment dependent crystal field tight binding based on density functional theory umgebungsabhangiges kristallfeld tight binding basierend auf dichtefunktionaltheorie |
| title_sub | = Umgebungsabhängiges Kristallfeld-Tight-Binding basierend auf Dichtefunktionaltheorie |
| topic | Elektronenstruktur (DE-588)4129531-6 gnd Dichtefunktionalformalismus (DE-588)4258514-4 gnd Computational chemistry (DE-588)4290091-8 gnd |
| topic_facet | Elektronenstruktur Dichtefunktionalformalismus Computational chemistry Hochschulschrift |
| url | https://open.fau.de/handle/openfau/3457 https://nbn-resolving.org/urn:nbn:de:bvb:29-opus-47178 http://d-nb.info/1036774902/34 http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=026736160&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA |
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