Bulletin of the American Physical Society
APS March Meeting 2018
Monday–Friday, March 5–9, 2018; Los Angeles, California
Session K29: First-principles Modeling of Excited-State Phenomena in Materials VII: Organic and Hybrid Materials
8:00 AM–11:00 AM,
Wednesday, March 7, 2018
LACC Room: 406A
Sponsoring Units: DCOMP DMP DCMP DCP
Chair: Jefferson Bates, Appalachian State Univ
Abstract: K29.00003 : Many-Body Perturbation Theory for molecules: Physicists' approach versus Chemists' approach
8:48 AM–9:00 AM
Today with the computer code MOLGW , both approaches have been implemented and can be compared directly using the same basis sets for molecules. Here we benchmark the importance of different diagrams for the ionization potential of 34 small molecules.
We study the mean-field starting point dependence and the effect of self-consistency schemes. We conclude on the remarkable robustness of the GW approximation.
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