Orbital-dependent exchange-correlation functionals in density-functional theory realized by the FLAPW method
Gespeichert in:
| 1. Verfasser: | |
|---|---|
| Format: | Abschlussarbeit Buch |
| Sprache: | English |
| Veröffentlicht: |
Jülich
Forschungszentrum Jülich, Zentralbibliothek
2013
|
| Schriftenreihe: | Schriften des Forschungszentrums Jülich
Reihe Schlüsseltechnologien ; 59 |
| Schlagworte: | |
| Online-Zugang: | Inhaltstext Inhaltsverzeichnis |
| Tags: |
Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
|
MARC
| LEADER | 00000nam a2200000 cb4500 | ||
|---|---|---|---|
| 001 | BV041298359 | ||
| 003 | DE-604 | ||
| 007 | t | ||
| 008 | 131001s2013 d||| m||| 00||| eng d | ||
| 015 | |a 13N19 |2 dnb | ||
| 016 | 7 | |a 1034101293 |2 DE-101 | |
| 020 | |a 9783893368587 |c : Pb. : EUR 31.00 (DE) |9 978-3-89336-858-7 | ||
| 035 | |a (OCoLC)862805432 | ||
| 035 | |a (DE-599)DNB1034101293 | ||
| 040 | |a DE-604 |b ger |e aacr | ||
| 041 | 0 | |a eng | |
| 049 | |a DE-12 | ||
| 100 | 1 | |a Betzinger, Markus |e Verfasser |0 (DE-588)1022696432 |4 aut | |
| 245 | 1 | 0 | |a Orbital-dependent exchange-correlation functionals in density-functional theory realized by the FLAPW method |c Markus Betzinger |
| 264 | 1 | |a Jülich |b Forschungszentrum Jülich, Zentralbibliothek |c 2013 | |
| 300 | |a VI, 173 S. |b graph. Darst. | ||
| 336 | |b txt |2 rdacontent | ||
| 337 | |b n |2 rdamedia | ||
| 338 | |b nc |2 rdacarrier | ||
| 490 | 1 | |a Schriften des Forschungszentrums Jülich : Reihe Schlüsseltechnologien |v 59 | |
| 502 | |a Zugl.: Aachen, Techn. Hochsch., Diss., 2011 | ||
| 650 | 0 | 7 | |a Übergangsmetalloxide |0 (DE-588)4186583-2 |2 gnd |9 rswk-swf |
| 650 | 0 | 7 | |a Dichtefunktionalformalismus |0 (DE-588)4258514-4 |2 gnd |9 rswk-swf |
| 650 | 0 | 7 | |a Orbital |0 (DE-588)4127528-7 |2 gnd |9 rswk-swf |
| 650 | 0 | 7 | |a APW-Methode |0 (DE-588)4142835-3 |2 gnd |9 rswk-swf |
| 650 | 0 | 7 | |a Korrelationsenergie |0 (DE-588)4308518-0 |2 gnd |9 rswk-swf |
| 650 | 0 | 7 | |a Perowskit |0 (DE-588)4173836-6 |2 gnd |9 rswk-swf |
| 655 | 7 | |0 (DE-588)4113937-9 |a Hochschulschrift |2 gnd-content | |
| 689 | 0 | 0 | |a APW-Methode |0 (DE-588)4142835-3 |D s |
| 689 | 0 | 1 | |a Dichtefunktionalformalismus |0 (DE-588)4258514-4 |D s |
| 689 | 0 | 2 | |a Korrelationsenergie |0 (DE-588)4308518-0 |D s |
| 689 | 0 | 3 | |a Orbital |0 (DE-588)4127528-7 |D s |
| 689 | 0 | 4 | |a Perowskit |0 (DE-588)4173836-6 |D s |
| 689 | 0 | 5 | |a Übergangsmetalloxide |0 (DE-588)4186583-2 |D s |
| 689 | 0 | |5 DE-604 | |
| 830 | 0 | |a Schriften des Forschungszentrums Jülich |v Reihe Schlüsseltechnologien ; 59 |w (DE-604)BV023237997 |9 59 | |
| 856 | 4 | |q text/html |u http://deposit.dnb.de/cgi-bin/dokserv?id=4309923&prov=M&dok_var=1&dok_ext=htm |3 Inhaltstext | |
| 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=026747194&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA |3 Inhaltsverzeichnis |
| 943 | 1 | |a oai:aleph.bib-bvb.de:BVB01-026747194 | |
Datensatz im Suchindex
| _version_ | 1806325963799134208 |
|---|---|
| adam_text |
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 |
| any_adam_object | 1 |
| author | Betzinger, Markus |
| author_GND | (DE-588)1022696432 |
| author_facet | Betzinger, Markus |
| author_role | aut |
| author_sort | Betzinger, Markus |
| author_variant | m b mb |
| building | Verbundindex |
| bvnumber | BV041298359 |
| ctrlnum | (OCoLC)862805432 (DE-599)DNB1034101293 |
| format | Thesis Book |
| fullrecord | <?xml version="1.0" encoding="UTF-8"?><collection xmlns="http://www.loc.gov/MARC21/slim"><record><leader>00000nam a2200000 cb4500</leader><controlfield tag="001">BV041298359</controlfield><controlfield tag="003">DE-604</controlfield><controlfield tag="007">t</controlfield><controlfield tag="008">131001s2013 d||| m||| 00||| eng d</controlfield><datafield tag="015" ind1=" " ind2=" "><subfield code="a">13N19</subfield><subfield code="2">dnb</subfield></datafield><datafield tag="016" ind1="7" ind2=" "><subfield code="a">1034101293</subfield><subfield code="2">DE-101</subfield></datafield><datafield tag="020" ind1=" " ind2=" "><subfield code="a">9783893368587</subfield><subfield code="c">: Pb. : EUR 31.00 (DE)</subfield><subfield code="9">978-3-89336-858-7</subfield></datafield><datafield tag="035" ind1=" " ind2=" "><subfield code="a">(OCoLC)862805432</subfield></datafield><datafield tag="035" ind1=" " ind2=" "><subfield code="a">(DE-599)DNB1034101293</subfield></datafield><datafield tag="040" ind1=" " ind2=" "><subfield code="a">DE-604</subfield><subfield code="b">ger</subfield><subfield code="e">aacr</subfield></datafield><datafield tag="041" ind1="0" ind2=" "><subfield code="a">eng</subfield></datafield><datafield tag="049" ind1=" " ind2=" "><subfield code="a">DE-12</subfield></datafield><datafield tag="100" ind1="1" ind2=" "><subfield code="a">Betzinger, Markus</subfield><subfield code="e">Verfasser</subfield><subfield code="0">(DE-588)1022696432</subfield><subfield code="4">aut</subfield></datafield><datafield tag="245" ind1="1" ind2="0"><subfield code="a">Orbital-dependent exchange-correlation functionals in density-functional theory realized by the FLAPW method</subfield><subfield code="c">Markus Betzinger</subfield></datafield><datafield tag="264" ind1=" " ind2="1"><subfield code="a">Jülich</subfield><subfield code="b">Forschungszentrum Jülich, Zentralbibliothek</subfield><subfield code="c">2013</subfield></datafield><datafield tag="300" ind1=" " ind2=" "><subfield code="a">VI, 173 S.</subfield><subfield code="b">graph. Darst.</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="490" ind1="1" ind2=" "><subfield code="a">Schriften des Forschungszentrums Jülich : Reihe Schlüsseltechnologien</subfield><subfield code="v">59</subfield></datafield><datafield tag="502" ind1=" " ind2=" "><subfield code="a">Zugl.: Aachen, Techn. Hochsch., Diss., 2011</subfield></datafield><datafield tag="650" ind1="0" ind2="7"><subfield code="a">Übergangsmetalloxide</subfield><subfield code="0">(DE-588)4186583-2</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">Orbital</subfield><subfield code="0">(DE-588)4127528-7</subfield><subfield code="2">gnd</subfield><subfield code="9">rswk-swf</subfield></datafield><datafield tag="650" ind1="0" ind2="7"><subfield code="a">APW-Methode</subfield><subfield code="0">(DE-588)4142835-3</subfield><subfield code="2">gnd</subfield><subfield code="9">rswk-swf</subfield></datafield><datafield tag="650" ind1="0" ind2="7"><subfield code="a">Korrelationsenergie</subfield><subfield code="0">(DE-588)4308518-0</subfield><subfield code="2">gnd</subfield><subfield code="9">rswk-swf</subfield></datafield><datafield tag="650" ind1="0" ind2="7"><subfield code="a">Perowskit</subfield><subfield code="0">(DE-588)4173836-6</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">APW-Methode</subfield><subfield code="0">(DE-588)4142835-3</subfield><subfield code="D">s</subfield></datafield><datafield tag="689" ind1="0" ind2="1"><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="2"><subfield code="a">Korrelationsenergie</subfield><subfield code="0">(DE-588)4308518-0</subfield><subfield code="D">s</subfield></datafield><datafield tag="689" ind1="0" ind2="3"><subfield code="a">Orbital</subfield><subfield code="0">(DE-588)4127528-7</subfield><subfield code="D">s</subfield></datafield><datafield tag="689" ind1="0" ind2="4"><subfield code="a">Perowskit</subfield><subfield code="0">(DE-588)4173836-6</subfield><subfield code="D">s</subfield></datafield><datafield tag="689" ind1="0" ind2="5"><subfield code="a">Übergangsmetalloxide</subfield><subfield code="0">(DE-588)4186583-2</subfield><subfield code="D">s</subfield></datafield><datafield tag="689" ind1="0" ind2=" "><subfield code="5">DE-604</subfield></datafield><datafield tag="830" ind1=" " ind2="0"><subfield code="a">Schriften des Forschungszentrums Jülich</subfield><subfield code="v">Reihe Schlüsseltechnologien ; 59</subfield><subfield code="w">(DE-604)BV023237997</subfield><subfield code="9">59</subfield></datafield><datafield tag="856" ind1="4" ind2=" "><subfield code="q">text/html</subfield><subfield code="u">http://deposit.dnb.de/cgi-bin/dokserv?id=4309923&prov=M&dok_var=1&dok_ext=htm</subfield><subfield code="3">Inhaltstext</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=026747194&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA</subfield><subfield code="3">Inhaltsverzeichnis</subfield></datafield><datafield tag="943" ind1="1" ind2=" "><subfield code="a">oai:aleph.bib-bvb.de:BVB01-026747194</subfield></datafield></record></collection> |
| genre | (DE-588)4113937-9 Hochschulschrift gnd-content |
| genre_facet | Hochschulschrift |
| id | DE-604.BV041298359 |
| illustrated | Illustrated |
| indexdate | 2024-08-03T00:57:57Z |
| institution | BVB |
| isbn | 9783893368587 |
| language | English |
| oai_aleph_id | oai:aleph.bib-bvb.de:BVB01-026747194 |
| oclc_num | 862805432 |
| open_access_boolean | |
| owner | DE-12 |
| owner_facet | DE-12 |
| physical | VI, 173 S. graph. Darst. |
| publishDate | 2013 |
| publishDateSearch | 2013 |
| publishDateSort | 2013 |
| publisher | Forschungszentrum Jülich, Zentralbibliothek |
| record_format | marc |
| series | Schriften des Forschungszentrums Jülich |
| 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 |
| url | http://deposit.dnb.de/cgi-bin/dokserv?id=4309923&prov=M&dok_var=1&dok_ext=htm 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 |
| volume_link | (DE-604)BV023237997 |
| work_keys_str_mv | AT betzingermarkus orbitaldependentexchangecorrelationfunctionalsindensityfunctionaltheoryrealizedbytheflapwmethod |