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.
Originalsprache | englisch |
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Aufsatznummer | 206101 |
Fachzeitschrift | The Journal of Chemical Physics |
Jahrgang | 156 |
Ausgabenummer | 20 |
DOIs | |
Publikationsstatus | Veröffentlicht - 28 Mai 2022 |
ASJC Scopus subject areas
- Physik und Astronomie (insg.)
- Physikalische und Theoretische Chemie