Environment-dependent crystal-field tight-binding based on density-functional theory = Umgebungsabhängiges Kristallfeld-Tight-Binding basierend auf Dichtefunktionaltheorie
Gespeichert in:
| 1. Verfasser: | |
|---|---|
| Format: | Abschlussarbeit Buch |
| Sprache: | English |
| Veröffentlicht: |
2013
|
| Schlagworte: | |
| Online-Zugang: | kostenfrei kostenfrei http://d-nb.info/1036774902/34 Inhaltsverzeichnis |
| Tags: |
Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
|
MARC
| LEADER | 00000nam a2200000 c 4500 | ||
|---|---|---|---|
| 001 | BV041287103 | ||
| 003 | DE-604 | ||
| 005 | 20170111 | ||
| 007 | t| | ||
| 008 | 130925s2013 gw ad|| m||| 00||| eng d | ||
| 016 | 7 | |a 1038284023 |2 DE-101 | |
| 035 | |a (OCoLC)859422119 | ||
| 035 | |a (DE-599)DNB1038284023 | ||
| 040 | |a DE-604 |b ger |e rakwb | ||
| 041 | 0 | |a eng | |
| 044 | |a gw |c XA-DE-BY | ||
| 049 | |a DE-384 |a DE-473 |a DE-703 |a DE-1051 |a DE-824 |a DE-29 |a DE-12 |a DE-91 |a DE-19 |a DE-1049 |a DE-92 |a DE-739 |a DE-898 |a DE-355 |a DE-706 |a DE-20 |a DE-1102 |a DE-29T | ||
| 082 | 0 | |a 530.41101 |2 22/ger | |
| 084 | |a 530 |2 sdnb | ||
| 100 | 1 | |a Urban, Alexander |d 1983- |e Verfasser |0 (DE-588)1038283833 |4 aut | |
| 245 | 1 | 0 | |a Environment-dependent crystal-field tight-binding based on density-functional theory |b = Umgebungsabhängiges Kristallfeld-Tight-Binding basierend auf Dichtefunktionaltheorie |c vorgelegt von Alexander Urban |
| 246 | 1 | 1 | |a Umgebungsabhängiges Kristallfeld-Tight-Binding basierend auf Dichtefunktionaltheorie |
| 264 | 1 | |c 2013 | |
| 300 | |a XVI, 148 S. |b Ill., graph. Darst. |c 21 cm | ||
| 336 | |b txt |2 rdacontent | ||
| 337 | |b n |2 rdamedia | ||
| 338 | |b nc |2 rdacarrier | ||
| 502 | |a Erlangen-Nürnberg, Univ., Diss., 2012 | ||
| 650 | 0 | 7 | |a Elektronenstruktur |0 (DE-588)4129531-6 |2 gnd |9 rswk-swf |
| 650 | 0 | 7 | |a Dichtefunktionalformalismus |0 (DE-588)4258514-4 |2 gnd |9 rswk-swf |
| 650 | 0 | 7 | |a Computational chemistry |0 (DE-588)4290091-8 |2 gnd |9 rswk-swf |
| 655 | 7 | |0 (DE-588)4113937-9 |a Hochschulschrift |2 gnd-content | |
| 689 | 0 | 0 | |a Dichtefunktionalformalismus |0 (DE-588)4258514-4 |D s |
| 689 | 0 | 1 | |a Elektronenstruktur |0 (DE-588)4129531-6 |D s |
| 689 | 0 | 2 | |a Computational chemistry |0 (DE-588)4290091-8 |D s |
| 689 | 0 | |5 DE-604 | |
| 776 | 0 | 8 | |i Erscheint auch als |n Online-Ausgabe |o urn:nbn:de:bvb:29-opus-47178 |
| 856 | 4 | |u https://open.fau.de/handle/openfau/3457 |x Verlag |z kostenfrei |3 Volltext | |
| 856 | 4 | 1 | |u https://nbn-resolving.org/urn:nbn:de:bvb:29-opus-47178 |x Resolvingsystem |z kostenfrei |3 Volltext |
| 856 | 4 | |u http://d-nb.info/1036774902/34 |x Langzeitarchivierung Nationalbibliothek | |
| 856 | 4 | 2 | |m DNB Datenaustausch |q application/pdf |u 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 |3 Inhaltsverzeichnis |
| 912 | |a ebook | ||
| 943 | 1 | |a oai:aleph.bib-bvb.de:BVB01-026736160 | |
Datensatz im Suchindex
| DE-BY-TUM_katkey | 1955295 |
|---|---|
| DE-BY-UBM_katkey | 4818562 |
| DE-BY-UBR_katkey | 5261404 |
| _version_ | 1823055312741990400 |
| 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
|
| any_adam_object | 1 |
| author | Urban, Alexander 1983- |
| author_GND | (DE-588)1038283833 |
| author_facet | Urban, Alexander 1983- |
| author_role | aut |
| author_sort | Urban, Alexander 1983- |
| author_variant | a u au |
| building | Verbundindex |
| bvnumber | BV041287103 |
| collection | ebook |
| ctrlnum | (OCoLC)859422119 (DE-599)DNB1038284023 |
| dewey-full | 530.41101 |
| dewey-hundreds | 500 - Natural sciences and mathematics |
| 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 |
| fullrecord | <?xml version="1.0" encoding="UTF-8"?><collection xmlns="http://www.loc.gov/MARC21/slim"><record><leader>02373nam a2200481 c 4500</leader><controlfield tag="001">BV041287103</controlfield><controlfield tag="003">DE-604</controlfield><controlfield tag="005">20170111 </controlfield><controlfield tag="007">t|</controlfield><controlfield tag="008">130925s2013 gw ad|| m||| 00||| eng d</controlfield><datafield tag="016" ind1="7" ind2=" "><subfield code="a">1038284023</subfield><subfield code="2">DE-101</subfield></datafield><datafield tag="035" ind1=" " ind2=" "><subfield code="a">(OCoLC)859422119</subfield></datafield><datafield tag="035" ind1=" " ind2=" "><subfield code="a">(DE-599)DNB1038284023</subfield></datafield><datafield tag="040" ind1=" " ind2=" "><subfield code="a">DE-604</subfield><subfield code="b">ger</subfield><subfield code="e">rakwb</subfield></datafield><datafield tag="041" ind1="0" ind2=" "><subfield code="a">eng</subfield></datafield><datafield tag="044" ind1=" " ind2=" "><subfield code="a">gw</subfield><subfield code="c">XA-DE-BY</subfield></datafield><datafield tag="049" ind1=" " ind2=" "><subfield code="a">DE-384</subfield><subfield code="a">DE-473</subfield><subfield code="a">DE-703</subfield><subfield code="a">DE-1051</subfield><subfield code="a">DE-824</subfield><subfield code="a">DE-29</subfield><subfield code="a">DE-12</subfield><subfield code="a">DE-91</subfield><subfield code="a">DE-19</subfield><subfield code="a">DE-1049</subfield><subfield code="a">DE-92</subfield><subfield code="a">DE-739</subfield><subfield code="a">DE-898</subfield><subfield code="a">DE-355</subfield><subfield code="a">DE-706</subfield><subfield code="a">DE-20</subfield><subfield code="a">DE-1102</subfield><subfield code="a">DE-29T</subfield></datafield><datafield tag="082" ind1="0" ind2=" "><subfield code="a">530.41101</subfield><subfield code="2">22/ger</subfield></datafield><datafield tag="084" ind1=" " ind2=" "><subfield code="a">530</subfield><subfield code="2">sdnb</subfield></datafield><datafield tag="100" ind1="1" ind2=" "><subfield code="a">Urban, Alexander</subfield><subfield code="d">1983-</subfield><subfield code="e">Verfasser</subfield><subfield code="0">(DE-588)1038283833</subfield><subfield code="4">aut</subfield></datafield><datafield tag="245" ind1="1" ind2="0"><subfield code="a">Environment-dependent crystal-field tight-binding based on density-functional theory</subfield><subfield code="b">= Umgebungsabhängiges Kristallfeld-Tight-Binding basierend auf Dichtefunktionaltheorie</subfield><subfield code="c">vorgelegt von Alexander Urban</subfield></datafield><datafield tag="246" ind1="1" ind2="1"><subfield code="a">Umgebungsabhängiges Kristallfeld-Tight-Binding basierend auf Dichtefunktionaltheorie</subfield></datafield><datafield tag="264" ind1=" " ind2="1"><subfield code="c">2013</subfield></datafield><datafield tag="300" ind1=" " ind2=" "><subfield code="a">XVI, 148 S.</subfield><subfield code="b">Ill., graph. Darst.</subfield><subfield code="c">21 cm</subfield></datafield><datafield tag="336" ind1=" " ind2=" "><subfield code="b">txt</subfield><subfield code="2">rdacontent</subfield></datafield><datafield tag="337" ind1=" " ind2=" "><subfield code="b">n</subfield><subfield code="2">rdamedia</subfield></datafield><datafield tag="338" ind1=" " ind2=" "><subfield code="b">nc</subfield><subfield code="2">rdacarrier</subfield></datafield><datafield tag="502" ind1=" " ind2=" "><subfield code="a">Erlangen-Nürnberg, Univ., Diss., 2012</subfield></datafield><datafield tag="650" ind1="0" ind2="7"><subfield code="a">Elektronenstruktur</subfield><subfield code="0">(DE-588)4129531-6</subfield><subfield code="2">gnd</subfield><subfield code="9">rswk-swf</subfield></datafield><datafield tag="650" ind1="0" ind2="7"><subfield code="a">Dichtefunktionalformalismus</subfield><subfield code="0">(DE-588)4258514-4</subfield><subfield code="2">gnd</subfield><subfield code="9">rswk-swf</subfield></datafield><datafield tag="650" ind1="0" ind2="7"><subfield code="a">Computational chemistry</subfield><subfield code="0">(DE-588)4290091-8</subfield><subfield code="2">gnd</subfield><subfield code="9">rswk-swf</subfield></datafield><datafield tag="655" ind1=" " ind2="7"><subfield code="0">(DE-588)4113937-9</subfield><subfield code="a">Hochschulschrift</subfield><subfield code="2">gnd-content</subfield></datafield><datafield tag="689" ind1="0" ind2="0"><subfield code="a">Dichtefunktionalformalismus</subfield><subfield code="0">(DE-588)4258514-4</subfield><subfield code="D">s</subfield></datafield><datafield tag="689" ind1="0" ind2="1"><subfield code="a">Elektronenstruktur</subfield><subfield code="0">(DE-588)4129531-6</subfield><subfield code="D">s</subfield></datafield><datafield tag="689" ind1="0" ind2="2"><subfield code="a">Computational chemistry</subfield><subfield code="0">(DE-588)4290091-8</subfield><subfield code="D">s</subfield></datafield><datafield tag="689" ind1="0" ind2=" "><subfield code="5">DE-604</subfield></datafield><datafield tag="776" ind1="0" ind2="8"><subfield code="i">Erscheint auch als</subfield><subfield code="n">Online-Ausgabe</subfield><subfield code="o">urn:nbn:de:bvb:29-opus-47178</subfield></datafield><datafield tag="856" ind1="4" ind2=" "><subfield code="u">https://open.fau.de/handle/openfau/3457</subfield><subfield code="x">Verlag</subfield><subfield code="z">kostenfrei</subfield><subfield code="3">Volltext</subfield></datafield><datafield tag="856" ind1="4" ind2="1"><subfield code="u">https://nbn-resolving.org/urn:nbn:de:bvb:29-opus-47178</subfield><subfield code="x">Resolvingsystem</subfield><subfield code="z">kostenfrei</subfield><subfield code="3">Volltext</subfield></datafield><datafield tag="856" ind1="4" ind2=" "><subfield code="u">http://d-nb.info/1036774902/34</subfield><subfield code="x">Langzeitarchivierung Nationalbibliothek</subfield></datafield><datafield tag="856" ind1="4" ind2="2"><subfield code="m">DNB Datenaustausch</subfield><subfield code="q">application/pdf</subfield><subfield code="u">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</subfield><subfield code="3">Inhaltsverzeichnis</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">ebook</subfield></datafield><datafield tag="943" ind1="1" ind2=" "><subfield code="a">oai:aleph.bib-bvb.de:BVB01-026736160</subfield></datafield></record></collection> |
| genre | (DE-588)4113937-9 Hochschulschrift gnd-content |
| genre_facet | Hochschulschrift |
| id | DE-604.BV041287103 |
| illustrated | Illustrated |
| indexdate | 2025-02-03T17:41:49Z |
| institution | BVB |
| language | English |
| oai_aleph_id | oai:aleph.bib-bvb.de:BVB01-026736160 |
| oclc_num | 859422119 |
| open_access_boolean | 1 |
| owner | DE-384 DE-473 DE-BY-UBG DE-703 DE-1051 DE-824 DE-29 DE-12 DE-91 DE-BY-TUM DE-19 DE-BY-UBM DE-1049 DE-92 DE-739 DE-898 DE-BY-UBR DE-355 DE-BY-UBR DE-706 DE-20 DE-1102 DE-29T |
| owner_facet | DE-384 DE-473 DE-BY-UBG DE-703 DE-1051 DE-824 DE-29 DE-12 DE-91 DE-BY-TUM DE-19 DE-BY-UBM DE-1049 DE-92 DE-739 DE-898 DE-BY-UBR DE-355 DE-BY-UBR DE-706 DE-20 DE-1102 DE-29T |
| physical | XVI, 148 S. Ill., graph. Darst. 21 cm |
| psigel | ebook |
| publishDate | 2013 |
| publishDateSearch | 2013 |
| publishDateSort | 2013 |
| record_format | marc |
| 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 |
| work_keys_str_mv | AT urbanalexander environmentdependentcrystalfieldtightbindingbasedondensityfunctionaltheoryumgebungsabhangigeskristallfeldtightbindingbasierendaufdichtefunktionaltheorie AT urbanalexander umgebungsabhangigeskristallfeldtightbindingbasierendaufdichtefunktionaltheorie |