GW 100: Benchmarking G0W0 for molecular systems

URN to cite this document:: urn:nbn:de:bvb:355-epub-335614
DOI to cite this document:: 10.5283/epub.33561

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.

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Date of publication of this fulltext: 24 Mar 2016 14:35

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Abstract

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 ...