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GW 100: Benchmarking G0W0 for molecular systems
van Setten, M. J.
, Caruso, F.
, Sharifzadeh, S.
, Ren, X., Scheffler, M., Liu, F., Lischner, J.
, Lin, L., Deslippe, J. R., Louie, S., Yang, C., Weigend, F.
, Neaton, J. B.
, Evers, F. und Rinke, P.
(2015)
GW 100: Benchmarking G0W0 for molecular systems.
Journal of Chemical Theory and Computation 11 (12), S. 5665-5687.
Veröffentlichungsdatum dieses Volltextes: 24 Mrz 2016 14:35
Artikel
DOI zum Zitieren dieses Dokuments: 10.5283/epub.33561
Zusammenfassung
We present the GW100 set. GW100 is a benchmark set of the ionization potentials and electron affinities of 100 molecules computed with the GW method using three independent GW codes and different GW methodologies. The quasi-particle energies of the highest-occupied molecular orbitals (HOMO) and lowest-unoccupied molecular orbitals (LUMO) are calculated for the GW100 set at the G(0)W(0)@PBE level ...
We present the GW100 set. GW100 is a benchmark set of the ionization potentials and electron affinities of 100 molecules computed with the GW method using three independent GW codes and different GW methodologies. The quasi-particle energies of the highest-occupied molecular orbitals (HOMO) and lowest-unoccupied molecular orbitals (LUMO) are calculated for the GW100 set at the G(0)W(0)@PBE level using the software packages TURBOMOLE, FHI-aims, and BerkeleyGW. The use of these three codes allows for a quantitative comparison of the type of basis set (plane wave or local orbital) and handling of unoccupied states, the treatment of core and valence electrons (all electron or pseudopotentials), the treatment of the frequency dependence of the self-energy (full frequency or more approximate plasmon-pole models), and the algorithm for solving the quasi-particle equation. Primary results include reference values for future benchmarks, best practices for convergence within a particular approach, and average error bars for the most common approximations.
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| Dokumentenart | Artikel | ||||
| Titel eines Journals oder einer Zeitschrift | Journal of Chemical Theory and Computation | ||||
| Verlag: | AMER CHEMICAL SOC | ||||
|---|---|---|---|---|---|
| Ort der Veröffentlichung: | WASHINGTON | ||||
| Band: | 11 | ||||
| Nummer des Zeitschriftenheftes oder des Kapitels: | 12 | ||||
| Seitenbereich: | S. 5665-5687 | ||||
| Datum | 2015 | ||||
| Institutionen | Physik > Institut für Theoretische Physik Physik > Institut für Theoretische Physik > Lehrstuhl Ferdinand Evers | ||||
| Identifikationsnummer |
| ||||
| Stichwörter / Keywords | RANDOM-PHASE-APPROXIMATION; DENSITY-FUNCTIONAL THEORY; SPACE GAUSSIAN PSEUDOPOTENTIALS; GREENS-FUNCTIONS THEORY; QUASI-PARTICLE; GW APPROXIMATION; BASIS-SETS; ELECTRONIC EXCITATIONS; IONIZATION-POTENTIALS; DIELECTRIC-CONSTANT; | ||||
| Dewey-Dezimal-Klassifikation | 500 Naturwissenschaften und Mathematik > 530 Physik | ||||
| Status | Veröffentlicht | ||||
| Begutachtet | Ja, diese Version wurde begutachtet | ||||
| An der Universität Regensburg entstanden | Ja | ||||
| URN der UB Regensburg | urn:nbn:de:bvb:355-epub-335614 | ||||
| Dokumenten-ID | 33561 |
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