Related Experiment Video
Updated: Sep 21, 2025
Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
Note: Reproducibility of potential energy surfaces of organic/metal interfaces on the example of PTCDA on Ag(111)
Lukas Hörmann1, Andreas Jeindl1, Oliver T Hofmann1
1Institute 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.
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