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Updated: May 27, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
Published on: April 8, 2020
Exploring atom-pairwise and many-body dispersion corrections for the BEEF-vdW functional
Elisabeth Keller1,2, Volker Blum3,4, Karsten Reuter2
1Bavarian Center for Battery Technology (BayBatt) and Chair of Physical Chemistry V, University of Bayreuth, Bayreuth, Germany.
Abstract:
The Bayesian error estimation functional (BEEF-vdW) is widely used in surface science and catalysis, because it provides a balanced description of molecular, surface, and solid state systems, along with reliable error estimates. However, the nonlocal van-der-Waals density functional (vdW-DF2) employed in BEEF-vdW can be computationally costly and displays relatively low accuracy for molecular systems. Therefore, this work explores whether atom-pairwise and many-body dispersion treatments represent viable alternatives to using the vdW-DF2 functional with BEEF-vdW. To this end, we investigate the performance of commonly used atom-pairwise corrections [i.e., the Tkatchenko-Scheffler (TS) and the exchange-hole dipole moment (XDM) approaches] and many-body dispersion (MBD) treatments for molecular, surface, and solid-state systems. The results indicate that atom-pairwise methods such as TS and particularly XDM provide a good balance of cost and accuracy across all systems.
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