Orbital-dependent exchange-correlation functionals in density-functional theory realized by the FLAPW method:
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| Main Author: | |
|---|---|
| Format: | Thesis Book |
| Language: | English |
| Published: |
Jülich
Forschungszentrum Jülich, Zentralbibliothek
2013
|
| Series: | Schriften des Forschungszentrums Jülich
Reihe Schlüsseltechnologien ; 59 |
| Subjects: | |
| Online Access: | Inhaltstext Inhaltsverzeichnis |
| Physical Description: | VI, 173 S. graph. Darst. |
| ISBN: | 9783893368587 |
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| 245 | 1 | 0 | |a Orbital-dependent exchange-correlation functionals in density-functional theory realized by the FLAPW method |c Markus Betzinger |
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Record in the Search Index
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IMAGE 1
C O N T E N T S
1. INTRODUCTION 1
2. BASICS O F DENSITY-FUNCTIONAL THEORY 7
2.1. HOHENBERG-KOHN THEOREM 10
2.2. THOMAS-FERMI APPROACH 11
2.3. KOHN-SHAM SYSTEM 12
2.4. SPIN DFT 14
3. T H E EXCHANGE-CORRELATION ENERGY FUNCTIONAL O F KS D F T 17
3.1. ADIABATIC-CONNECTION METHOD 18
3.2. LDA AND GGA 20
3.3. UNIFORM COORDINATE SCALING AND THE ADIABATIC CONNECTION 21
3.4. HYBRID FUNCTIONALS 25
3.5. GORLING-LEVY PERTURBATION THEORY 28
3.6. SHAM-SCHLUTER EQUATION 30
3.7. SUMMARY 31
4. ELECTRONIC STRUCTURE METHODS: T H E FLAPW APPROACH 3 3
4.1. A P W METHOD 34
4.2. LAPW METHOD 36
4.2.1. LOCAL-ORBITAL EXTENSION 38
4.2.2. MIXED PRODUCT BASIS 41
5. HYBRID FUNCTIONALS WITHIN T H E GENERALIZED KOHN-SHAM S C H E M E 4 5
5.1. GENERALIZED KS SYSTEM 46
5.2. IMPLEMENTATION OF HYBRID FUNCTIONALS 48
5.2.1. SPARSITY O F THE COULOMB MATRIX 50
5.2.2. SYMMETRY 52
5.2.3. SINGULARITY O F THE COULOMB MATRIX 55
5.3. SELF-CONSISTENT FIELD CYCLE 57
V
HTTP://D-NB.INFO/1034101293
IMAGE 2
CONTENTS
5.4. CONVERGENCE TESTS 59
5.5. RESULTS FOR PROTOTYPE SEMICONDUCTORS AND INSULATORS 61
5.6. CALCULATION O F BAND STRUCTURES AND DENSITY O F STATES 63
5.7. EUO: A CASE STUDY 68
5.8. SUMMARY 76
6. EXACT E X C H A N G E WITHIN T H E OPTIMIZED EFFECTIVE POTENTIAL M E
T H O D 7 9
6.1. OPTIMIZED EFFECTIVE POTENTIAL METHOD 80
6.2. IMPLEMENTATION O F THE EXX FUNCTIONAL 83
6.3. BALANCE O F MPB AND FLAPW BASIS 89
6.4. COMPARISON O F EXX AND LDA EXCHANGE POTENTIAL 95
6.5. EXX KS TRANSITION ENERGIES O F PROTOTYPE SEMICONDUCTORS AND
INSULATORS . . . 98
6.6. EXX APPROACH AND THE BAND GAP PROBLEM OF DFT: THE III-V NITRIDES
101
6.7. FINITE BASIS CORRECTION (FBC) 104
6.7.1. DERIVATION O F THE FBC 105
6.7.2. EFFECT O F THE FBC FOR THE EXAMPLE O F SCN 110
6.8. PEROVSKITES: CATI0 3, SRTIOS, BATI03 116
6.9. TRANSITION METAL OXIDES: MNO, FEO, A N D COO 121
6.10. METALS 128
6.10.1. EXX-OEP FORMALISM FOR METALS 129
6.10.2. METALS: NA, AL, AND CU 132
6.11. SUMMARY 137
7. SUMMARY & CONCLUSION 1 4 1
APPENDIX
A. INCORPORATION O F CONSTRAINTS IN T H E MIXED PRODUCT BASIS 1 4 7
B. SCALAR-RELATIVISTIC APPROXIMATION 1 5 1
LIST O F ABBREVATIONS 1 5 5
BIBLIOGRAPHY 1 5 7
ACKNOWLEDGEMENT 1 7 1
PUBLICATIONS 1 7 3 |
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| id | DE-604.BV041298359 |
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| indexdate | 2024-09-10T01:01:43Z |
| institution | BVB |
| isbn | 9783893368587 |
| language | English |
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| series2 | Schriften des Forschungszentrums Jülich : Reihe Schlüsseltechnologien |
| spelling | Betzinger, Markus Verfasser (DE-588)1022696432 aut Orbital-dependent exchange-correlation functionals in density-functional theory realized by the FLAPW method Markus Betzinger Jülich Forschungszentrum Jülich, Zentralbibliothek 2013 VI, 173 S. graph. Darst. txt rdacontent n rdamedia nc rdacarrier Schriften des Forschungszentrums Jülich : Reihe Schlüsseltechnologien 59 Zugl.: Aachen, Techn. Hochsch., Diss., 2011 Übergangsmetalloxide (DE-588)4186583-2 gnd rswk-swf Dichtefunktionalformalismus (DE-588)4258514-4 gnd rswk-swf Orbital (DE-588)4127528-7 gnd rswk-swf APW-Methode (DE-588)4142835-3 gnd rswk-swf Korrelationsenergie (DE-588)4308518-0 gnd rswk-swf Perowskit (DE-588)4173836-6 gnd rswk-swf (DE-588)4113937-9 Hochschulschrift gnd-content APW-Methode (DE-588)4142835-3 s Dichtefunktionalformalismus (DE-588)4258514-4 s Korrelationsenergie (DE-588)4308518-0 s Orbital (DE-588)4127528-7 s Perowskit (DE-588)4173836-6 s Übergangsmetalloxide (DE-588)4186583-2 s DE-604 Schriften des Forschungszentrums Jülich Reihe Schlüsseltechnologien ; 59 (DE-604)BV023237997 59 text/html http://deposit.dnb.de/cgi-bin/dokserv?id=4309923&prov=M&dok_var=1&dok_ext=htm Inhaltstext DNB Datenaustausch application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=026747194&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA Inhaltsverzeichnis |
| spellingShingle | Betzinger, Markus Orbital-dependent exchange-correlation functionals in density-functional theory realized by the FLAPW method Schriften des Forschungszentrums Jülich Übergangsmetalloxide (DE-588)4186583-2 gnd Dichtefunktionalformalismus (DE-588)4258514-4 gnd Orbital (DE-588)4127528-7 gnd APW-Methode (DE-588)4142835-3 gnd Korrelationsenergie (DE-588)4308518-0 gnd Perowskit (DE-588)4173836-6 gnd |
| subject_GND | (DE-588)4186583-2 (DE-588)4258514-4 (DE-588)4127528-7 (DE-588)4142835-3 (DE-588)4308518-0 (DE-588)4173836-6 (DE-588)4113937-9 |
| title | Orbital-dependent exchange-correlation functionals in density-functional theory realized by the FLAPW method |
| title_auth | Orbital-dependent exchange-correlation functionals in density-functional theory realized by the FLAPW method |
| title_exact_search | Orbital-dependent exchange-correlation functionals in density-functional theory realized by the FLAPW method |
| title_full | Orbital-dependent exchange-correlation functionals in density-functional theory realized by the FLAPW method Markus Betzinger |
| title_fullStr | Orbital-dependent exchange-correlation functionals in density-functional theory realized by the FLAPW method Markus Betzinger |
| title_full_unstemmed | Orbital-dependent exchange-correlation functionals in density-functional theory realized by the FLAPW method Markus Betzinger |
| title_short | Orbital-dependent exchange-correlation functionals in density-functional theory realized by the FLAPW method |
| title_sort | orbital dependent exchange correlation functionals in density functional theory realized by the flapw method |
| topic | Übergangsmetalloxide (DE-588)4186583-2 gnd Dichtefunktionalformalismus (DE-588)4258514-4 gnd Orbital (DE-588)4127528-7 gnd APW-Methode (DE-588)4142835-3 gnd Korrelationsenergie (DE-588)4308518-0 gnd Perowskit (DE-588)4173836-6 gnd |
| topic_facet | Übergangsmetalloxide Dichtefunktionalformalismus Orbital APW-Methode Korrelationsenergie Perowskit Hochschulschrift |
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