Note: Reproducibility of potential energy surfaces of organic/metal interfaces on the example of PTCDA on Ag(111)

Author:

Hörmann Lukas1ORCID,Jeindl Andreas1ORCID,Hofmann Oliver T.1ORCID

Affiliation:

1. Institute of Solid State Physics, NAWI Graz, Graz University of Technology, Petersgasse 16, 8010 Graz, Austria

Abstract

We recently published a benchmark study of common local, semi-local, and non-local exchange correlation functionals in combination with various van der Waals (vdW) corrections, where we investigated the reproducibility of the potential energy surface of perylenetetracarboxylic dianhydride on Ag(111). This Note presents an additional benchmark of the recently developed non-local many body dispersion (MBD-NL) vdW correction, coupled with the Perdew–Burke–Ernzerhof (PBE) functional. We find that this computation method shows similar performance as the established approaches. Notably, it yields very similar results as PBE + MBD.

Funder

Austrian Science Fund

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

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