Exploring atom-pairwise and many-body dispersion corrections for the BEEF-vdW functional

Title data

Keller, Elisabeth ; Blum, Volker ; Reuter, Karsten ; Margraf, Johannes T.:
Exploring atom-pairwise and many-body dispersion corrections for the BEEF-vdW functional.
In: The Journal of Chemical Physics. Vol. 162 (2025) Issue 7 . - 074111.
ISSN 0021-9606
DOI: https://doi.org/10.1063/5.0248728

Official URL:

Abstract in another language

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.

Further data

Item Type:	Article in a journal
Refereed:	Yes
Keywords:	Density functional theory; Bayesian error estimation
Institutions of the University:	Faculties > Faculty of Biology, Chemistry and Earth Sciences > Department of Chemistry > Chair Physical Chemistry V - Theory and Machine Learning Faculties > Faculty of Biology, Chemistry and Earth Sciences > Department of Chemistry > Chair Physical Chemistry V - Theory and Machine Learning > Chair Physical Chemistry V - Theory and Machine Learning - Univ.-Prof. Dr. Johannes Theo Margraf Faculties Faculties > Faculty of Biology, Chemistry and Earth Sciences Faculties > Faculty of Biology, Chemistry and Earth Sciences > Department of Chemistry
Result of work at the UBT:	Yes
DDC Subjects:	500 Science > 500 Natural sciences 500 Science > 540 Chemistry
Date Deposited:	01 Mar 2025 22:00
Last Modified:	03 Mar 2025 06:32
URI:	https://eref.uni-bayreuth.de/id/eprint/92594