Regensburg 2019 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 20: Poster Monday: Electronic Structure
O 20.5: Poster
Montag, 1. April 2019, 17:45–20:00, Poster F
Towards efficient GW calculations in magnetic systems — •Masoud Mansouri1,2, Peter Koval1,2, and Daniel Sanchez-Portal1,2 — 1Donostia International Physics Center (DIPC) — 2Centro de Física de Materiales, Centro Mixto CSIC-UPV/EHU, Paseo Manuel de Lardizabal 5, 20018 Donostia-San Sebastián, Spain
Hedin’s GW approximation GW-0.5mm A has gained popularity in the material science community because of its high quality and relatively low computational cost. A prerequisite to describe magnetic materials is the capability to describe systems containing unpaired electrons. However, spin-resolved GW calculations for electronic systems with unpaired electrons have not yet been extensively developed.
In this work, we benchmark unrestricted GW-0.5mm A for open-shell molecules. We perform one-shot G0W0 calculations for 42 small molecules belonging to the G2/97 test set. As reference we use the Gold standard of quantum chemistry, namely coupled cluster singles, doubles, and perturbative triples. Both reference CCSD(T) and GW calculations are performed using Dunning’s correlation-consistent basis sets expanded in terms of Gaussian functions. This benchmarking indicates deviations smaller than 0.5 eV, which is comparable to those found for closed-shell molecules. Furthermore, we do not find a clear connection between the spin contamination and this deviation. The results are encouraging for the use of Hedin’s GW-0.5mm A for magnetic materials in combination with basis sets of atomic orbitals.