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

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. (C) 2022 Author(s).

Automated summary

This study presents a benchmark test of various van der Waals (vdW) correction methods combined with exchange correlation functionals on the reproducibility of the potential energy surface of perylenetetracarboxylic dianhydride on Ag(111). The recently developed MBD-NL vdW correction coupled with the PBE functional shows similar performance to established approaches, notably yielding very similar results to PBE + MBD.