注意：以Ag(111)上的PTCDA为例，有机/金属界面势能面的可重复性。

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

作者信息

Hörmann Lukas, Jeindl Andreas, Hofmann Oliver T

机构信息

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

出版信息

J Chem Phys. 2022 May 28;156(20):206101. doi: 10.1063/5.0094163.

DOI:10.1063/5.0094163

PMID:35649879

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.

摘要

我们最近发表了一项关于常见的局域、半局域和非局域交换关联泛函与各种范德华（vdW）校正相结合的基准研究，其中我们研究了苝四羧酸二酐在Ag(111)上势能面的可重复性。本注释给出了最近开发的非局域多体色散（MBD-NL）vdW校正与佩德韦-伯克-恩泽尔霍夫（PBE）泛函相结合的额外基准。我们发现这种计算方法表现出与既定方法相似的性能。值得注意的是，它产生的结果与PBE + MBD非常相似。