Orbital dependent functionals in density functional theory:
Zsfassung in dt. Sprache.
Saved in:
| Main Author: | |
|---|---|
| Format: | Thesis Book |
| Language: | English |
| Published: |
1997
|
| Subjects: | |
| Online Access: | Inhaltsverzeichnis |
| Summary: | Zsfassung in dt. Sprache. |
| Item Description: | Würzburg, Univ., Diss., 1997. - Zsfassung in dt. Sprache |
| Physical Description: | 91 S. graph. Darst. |
Staff View
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Record in the Search Index
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| adam_text |
CONTENTS
1
THEORY
5
1.1
BASIC
CONCEPTS
OF
DFT
.
5
1.2
DERIVATION
OF
THE
OEP
EQUATIONS
.
8
1.3
THE
APPROXIMATION
OF
KRIEGER,
LI
AND
LAFRATE
.
11
1.4
EXACT
PROPERTIES
OF
THE
OEP
AND
KLI
APPROACHES
.
13
1.4.1
SELF
INTERACTION
AND
THE
ASYMPTOTIC
BEHAVIOUR
OF
THE
OEP
13
1.4.2
DERIVATIVE
DISCONTINUITIES
.
14
1.5
CORRELATION
EFFECTS
.
18
1.6
SELF-INTERACTION
CORRECTED
FUNCTIONALS
.
21
2
NUMERICAL
RESULTS
FOR
ATOMIC
SYSTEMS
23
2.1
ATOMS
.
24
2.2
TWO
ELECTRON
SYSTEMS
.
31
2.3
BERYLLIUM
AND
NEON
ISOELECTRONIC
SERIES
.
35
3
CALCULATION
OF
MOLECULAR
PROPERTIES
41
3.1
EXCHANGE-ONLY
RESULTS
FOR
MOLECULAR
SYSTEMS
.
41
3.2
CORRELATION
CONTRIBUTIONS
.
51
4
EXCITATION
ENERGIES
57
4.1
BASIC
FORMALISM
.
57
4.2
NUMERICAL
RESULTS
FOR
MOLECULAR
SYSTEMS
.
60
A
DFT
APPROXIMATIONS
FOR
E
M
73
B
PROLATE
SPHERIODAL
COORDINATES
76
C
NUMERICAL
PROCEDURES
78
BIBLIOGRAPHY
80
LIST
OF
PUBLICATIONS
84
ZUSAMMENFASSUNG
85
LEBENSLAUF
91 |
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| illustrated | Illustrated |
| indexdate | 2024-08-18T00:37:44Z |
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| language | English |
| oai_aleph_id | oai:aleph.bib-bvb.de:BVB01-007933399 |
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| physical | 91 S. graph. Darst. |
| publishDate | 1997 |
| publishDateSearch | 1997 |
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| spelling | Grabo, Tobias 1968- Verfasser (DE-588)118156934 aut Orbital dependent functionals in density functional theory von Tobias Grabo 1997 91 S. graph. Darst. txt rdacontent n rdamedia nc rdacarrier Würzburg, Univ., Diss., 1997. - Zsfassung in dt. Sprache Würzburg, Univ., Diss. Zsfassung in dt. Sprache. Dichtefunktionalformalismus (DE-588)4258514-4 gnd rswk-swf Orbital (DE-588)4127528-7 gnd rswk-swf Austauschwechselwirkung (DE-588)4217856-3 gnd rswk-swf (DE-588)4113937-9 Hochschulschrift gnd-content Dichtefunktionalformalismus (DE-588)4258514-4 s Orbital (DE-588)4127528-7 s DE-604 Austauschwechselwirkung (DE-588)4217856-3 s DNB Datenaustausch application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=007933399&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA Inhaltsverzeichnis |
| spellingShingle | Grabo, Tobias 1968- Orbital dependent functionals in density functional theory Dichtefunktionalformalismus (DE-588)4258514-4 gnd Orbital (DE-588)4127528-7 gnd Austauschwechselwirkung (DE-588)4217856-3 gnd |
| subject_GND | (DE-588)4258514-4 (DE-588)4127528-7 (DE-588)4217856-3 (DE-588)4113937-9 |
| title | Orbital dependent functionals in density functional theory |
| title_auth | Orbital dependent functionals in density functional theory |
| title_exact_search | Orbital dependent functionals in density functional theory |
| title_full | Orbital dependent functionals in density functional theory von Tobias Grabo |
| title_fullStr | Orbital dependent functionals in density functional theory von Tobias Grabo |
| title_full_unstemmed | Orbital dependent functionals in density functional theory von Tobias Grabo |
| title_short | Orbital dependent functionals in density functional theory |
| title_sort | orbital dependent functionals in density functional theory |
| topic | Dichtefunktionalformalismus (DE-588)4258514-4 gnd Orbital (DE-588)4127528-7 gnd Austauschwechselwirkung (DE-588)4217856-3 gnd |
| topic_facet | Dichtefunktionalformalismus Orbital Austauschwechselwirkung Hochschulschrift |
| url | http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=007933399&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA |
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