Kaplan, F. ; Harding, M. E. 
; Seiler, C. ; Weigend, F. ; Evers, F. ; van Setten, M. J.
Alternative Links zum Volltext:DOIVerlag
| Dokumentenart: | Artikel |
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| Titel eines Journals oder einer Zeitschrift: | Journal of Chemical Theory and Computation |
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| Verlag: | AMER CHEMICAL SOC |
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| Ort der Veröffentlichung: | WASHINGTON |
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| Band: | 12 |
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| Nummer des Zeitschriftenheftes oder des Kapitels: | 6 |
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| Seitenbereich: | S. 2528-2541 |
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| Datum: | 2016 |
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| Institutionen: | Physik > Institut für Theoretische Physik |
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| Identifikationsnummer: | | Wert | Typ |
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| 10.1021/acs.jctc.5b01238 | DOI |
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| Stichwörter / Keywords: | SHAM ORBITAL ENERGIES; GREENS-FUNCTIONS THEORY; ELECTRON-GAS; IONIZATION-POTENTIALS; EXACT-EXCHANGE; BASIS-SETS; APPROXIMATION; SEMICONDUCTORS; IMPLEMENTATION; BENCHMARKING; |
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| Dewey-Dezimal-Klassifikation: | 500 Naturwissenschaften und Mathematik > 530 Physik |
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| Status: | Veröffentlicht |
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| Begutachtet: | Ja, diese Version wurde begutachtet |
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| An der Universität Regensburg entstanden: | Ja |
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| Dokumenten-ID: | 42150 |
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Web of Science
Zusammenfassung
We present the formalism and implementation of quasi-particle self-consistent GW (qsGW) and eigenvalue only quasi-particle self-consistent GW (evGW) adapted to standard quantum chemistry packages. Our implementation is benchmarked against high-level quantum chemistry computations (coupled-cluster theory) and experimental results using a representative set of molecules. Furthermore, we compare the ...
Zusammenfassung
We present the formalism and implementation of quasi-particle self-consistent GW (qsGW) and eigenvalue only quasi-particle self-consistent GW (evGW) adapted to standard quantum chemistry packages. Our implementation is benchmarked against high-level quantum chemistry computations (coupled-cluster theory) and experimental results using a representative set of molecules. Furthermore, we compare the qsGW approach for five molecules relevant for organic photovoltaics to self-consistent GW results (scGW) and analyze the effects of the self-consistency on the ground state density by comparing calculated dipole moments to their experimental values. We show that qsGW makes a significant improvement over conventional G(0)W(0) and that partially self-consistent flavors (in particular evGW) can be excellent alternatives.
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