Widening of the fundamental gap in cluster GW for metal–molecular interfaces-Reference-Cited by-同舟云学术

Widening of the fundamental gap in cluster GW for metal–molecular interfaces

Published:2024 Issue: Volume: Page:
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Marek Štěpán¹^ORCID,Korytár Richard¹^ORCID

Affiliation:

1. Department of Condensed Matter Physics, Faculty of Mathematics and Physics, Charles University, Ke Karlovu 5, Praha 2, 121 16, Czech Republic

Abstract

While GW approximation is a promising improvement to the density functional theory electronic structure calculations, in context of cluster transport calculations, care has to be taken to ensure convergence of the electrode gap with cluster volume.

Funder

Ministerstvo Školství, Mládeže a Tělovýchovy

Grantová Agentura České Republiky

Grantová Agentura, Univerzita Karlova

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2024/CP/D3CP04082H

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