Direkt zum Inhalt

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. ; Rinke, P.

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.



Beteiligte Einrichtungen


Details

DokumentenartArtikel
Titel eines Journals oder einer ZeitschriftJournal 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
Datum2015
InstitutionenPhysik > Institut für Theoretische Physik
Physik > Institut für Theoretische Physik > Lehrstuhl Ferdinand Evers
Identifikationsnummer
WertTyp
10.1021/acs.jctc.5b00453DOI
Stichwörter / KeywordsRANDOM-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-Klassifikation500 Naturwissenschaften und Mathematik > 530 Physik
StatusVeröffentlicht
BegutachtetJa, diese Version wurde begutachtet
An der Universität Regensburg entstandenJa
URN der UB Regensburgurn:nbn:de:bvb:355-epub-335614
Dokumenten-ID33561

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