Self-consistent GW approach for the unified description of ground and excited states of finite systems:
Gespeichert in:
| 1. Verfasser: | |
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| Format: | Abschlussarbeit Buch |
| Sprache: | English |
| Veröffentlicht: |
2013
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| Schlagworte: | |
| Online-Zugang: | Volltext Inhaltsverzeichnis |
| Beschreibung: | Nebentitel: Vereinheitlichte Beschreibung von Grund- und angeregten Zuständen mit der selbst- konsistenten GW-Methode |
| Beschreibung: | XV, 191 S. Ill., graph. Darst. |
Internformat
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| 245 | 1 | 0 | |a Self-consistent GW approach for the unified description of ground and excited states of finite systems |c vorgelegt von Fabio Caruso |
| 246 | 1 | 3 | |a Vereinheitlichte Beschreibung von Grund- und angeregten Zuständen mit der selbst- konsistenten GW-Methode |
| 264 | 1 | |c 2013 | |
| 300 | |a XV, 191 S. |b Ill., graph. Darst. | ||
| 336 | |b txt |2 rdacontent | ||
| 337 | |b n |2 rdamedia | ||
| 338 | |b nc |2 rdacarrier | ||
| 500 | |a Nebentitel: Vereinheitlichte Beschreibung von Grund- und angeregten Zuständen mit der selbst- konsistenten GW-Methode | ||
| 502 | |a Berlin, Freie Univ., Diss., 2013 | ||
| 655 | 7 | |0 (DE-588)4113937-9 |a Hochschulschrift |2 gnd-content | |
| 776 | 0 | 8 | |i Erscheint auch als |n Online-Ausgabe |o urn:nbn:de:kobv:188-fudissthesis000000095433-0 |
| 856 | 4 | 1 | |u http://www.diss.fu-berlin.de/diss/receive/FUDISS_thesis_000000095433 |z kostenfrei |3 Volltext |
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| 912 | |a ebook | ||
| 999 | |a oai:aleph.bib-bvb.de:BVB01-026856869 | ||
Datensatz im Suchindex
| _version_ | 1804151519784730624 |
|---|---|
| adam_text | CONTENTS
1 INTRODUCTION 1
1 THEORETICAL BACKGROUND 5
2 THE MANY-BODY PROBLEM 7
2.1 THE MANY-BODY HAMILTONIAN 7
2.2 THE BORN-OPPENHEIMER APPROXIMATION 8
2.3 AB-INITIO ELECTRONIC-STRUCTURE APPROACHES 9
2.4 WAVE-FUNCTION-BASED METHODS 10
2.5 DENSITY-FUNCTIONAL THEORY 13
3 GREEN-FUNCTION METHODS 23
3.1 DEFINITION OF THE GREEN FUNCTION 23
3.2 CONNECTION TO DFT: THE SHAM-SCHLUTER EQUATION 28
3.3 RELATION TO PHYSICAL PROPERTIES 29
4 HEDIN S EQUATIONS: THE GW APPROXIMATION 37
4.1 HEDIN S EQUATIONS 37
4.2 THE GW APPROXIMATION 41
4.3 PERTURBATIVE GOWO 42
4.4 PARTIALLY SELF-CONSISTENT GW 46
4.5 FULLY SELF-CONSISTENT GW 47
4.6 CONNECTION OF GW AND RPA 49
II IMPLEMENTATION 53
5 SELF-CONSISTENT GW EQUATIONS IN A NUMERIC ORBITAL BASIS 55
5.1 NUMERIC ATOM-CENTERED ORBITALS 55
5.2 THE RESOLUTION OF THE IDENTITY 59
5.3 WORKING EQUATIONS FOR SELF-CONSISTENT GW 60
XIII
HTTP://D-NB.INFO/1045506532
CONTENTS
6 FREQUENCY AND TIME DEPENDENCE IN SELF-CONSISTENT GW 69
6.1 IMAGINARY TIME AND FREQUENCY FORMALISM 69
6.2 EVALUATION OF FOURIER INTEGRALS 71
7 NUMERICAL EVALUATION OF PHYSICAL QUANTITIES 77
7.1 SPECTRAL FUNCTION 77
7.2 GALITSKII-MIGDAL TOTAL ENERGY 81
III APPLICATIONS TO ATOMS AND MOLECULES 85
8 UNIFIED DESCRIPTION OF GROUND AND EXCITED STATES 87
8.1 INDEPENDENCE OF THE STARTING POINT AND CONSERVATION LAWS 87
8.2 TOTAL ENERGIES 90
8.3 ELECTRON DENSITY AND DIPOLE MOMENT 95
8.4 SUMMARY 99
9 THE BOND-BREAKING PUZZLE: MANY-BODY VERSUS DENSITY-FUNCTIONAL THEORY
101
9.1 EVALUATION OF THE SC-RPA TOTAL ENERGY 102
9.2 POTENTIAL-ENERGY CURVE OF H2: SC-RPA AND SC-GW 103
9.3 NATURAL OCCUPATIONS AND THE ROLE OF SPIN-SYMMETRY 106
9.4 SUMMARY 108
10 ASSESSMENT OF GW METHODS FOR PHOTOEMISSION PROCESSES IN MOLECULES 111
10.1 A HIERARCHY OF THEORETICAL CONSISTENCY ILL
10.2 THE AZABENZENES 113
10.3 IONIZATION ENERGIES OF CLOSED-SHELL MOLECULES 123
10.4 SUMMARY 128
11 CONCLUSIONS AND OUTLOOK 131
IV BACKMATTER 135
APPENDICES 137
A FUNCTIONAL IDENTITIES 139
B CONVERGENCE WITH THE GRID PARAMETERS 141
C IONIZATION ENERGIES OF CLOSED-SHELL MOLECULES 143
D TOTAL ENERGY OF ATOMS 147
E SPECTRA OF BENZENE, PYRAZINE, PYRIDAZINE, AND PYRIMIDINE 149
F DERIVATION OF THE KLEIN AND LUTTINGER-WARD FUNCTIONALS 163
CONTENTS
XV
CURRICULUM VITAE 167
PUBLICATIONS 169
BIBLIOGRAPHY 173
ACKNOWLEDGEMENTS 193
|
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| author | Caruso, Fabio 1985- |
| author_GND | (DE-588)1043977589 |
| author_facet | Caruso, Fabio 1985- |
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| dewey-full | 541.28 |
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| dewey-ones | 541 - Physical chemistry |
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| illustrated | Illustrated |
| indexdate | 2024-07-10T00:56:07Z |
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| language | English |
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| physical | XV, 191 S. Ill., graph. Darst. |
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| spelling | Caruso, Fabio 1985- Verfasser (DE-588)1043977589 aut Self-consistent GW approach for the unified description of ground and excited states of finite systems vorgelegt von Fabio Caruso Vereinheitlichte Beschreibung von Grund- und angeregten Zuständen mit der selbst- konsistenten GW-Methode 2013 XV, 191 S. Ill., graph. Darst. txt rdacontent n rdamedia nc rdacarrier Nebentitel: Vereinheitlichte Beschreibung von Grund- und angeregten Zuständen mit der selbst- konsistenten GW-Methode Berlin, Freie Univ., Diss., 2013 (DE-588)4113937-9 Hochschulschrift gnd-content Erscheint auch als Online-Ausgabe urn:nbn:de:kobv:188-fudissthesis000000095433-0 http://www.diss.fu-berlin.de/diss/receive/FUDISS_thesis_000000095433 kostenfrei Volltext DNB Datenaustausch application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=026856869&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA Inhaltsverzeichnis |
| spellingShingle | Caruso, Fabio 1985- Self-consistent GW approach for the unified description of ground and excited states of finite systems |
| subject_GND | (DE-588)4113937-9 |
| title | Self-consistent GW approach for the unified description of ground and excited states of finite systems |
| title_alt | Vereinheitlichte Beschreibung von Grund- und angeregten Zuständen mit der selbst- konsistenten GW-Methode |
| title_auth | Self-consistent GW approach for the unified description of ground and excited states of finite systems |
| title_exact_search | Self-consistent GW approach for the unified description of ground and excited states of finite systems |
| title_full | Self-consistent GW approach for the unified description of ground and excited states of finite systems vorgelegt von Fabio Caruso |
| title_fullStr | Self-consistent GW approach for the unified description of ground and excited states of finite systems vorgelegt von Fabio Caruso |
| title_full_unstemmed | Self-consistent GW approach for the unified description of ground and excited states of finite systems vorgelegt von Fabio Caruso |
| title_short | Self-consistent GW approach for the unified description of ground and excited states of finite systems |
| title_sort | self consistent gw approach for the unified description of ground and excited states of finite systems |
| topic_facet | Hochschulschrift |
| url | http://www.diss.fu-berlin.de/diss/receive/FUDISS_thesis_000000095433 http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=026856869&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA |
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