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

Area of Science:

• Computational Chemistry
• Materials Science
• Surface Science

Background:

• The Bayesian error estimation functional (BEEF-vdW) is a popular method for describing molecular, surface, and solid-state systems, providing reliable error estimates.
• The vdW-DF2 functional, often used with BEEF-vdW, is computationally expensive and less accurate for molecular systems.

Purpose of the Study:

• To evaluate atom-pairwise and many-body dispersion (MBD) treatments as alternatives to vdW-DF2 within the BEEF-vdW framework.
• To assess the performance of Tkatchenko-Scheffler (TS) and exchange-hole dipole moment (XDM) corrections.

Main Methods:

• Investigated the performance of TS and XDM atom-pairwise dispersion corrections.
• Evaluated many-body dispersion (MBD) treatments.
• Tested these methods across molecular, surface, and solid-state systems.

Main Results:

• Atom-pairwise methods, particularly XDM, demonstrated a favorable balance between computational cost and accuracy.
• TS and XDM showed good performance across all investigated system types.
• MBD treatments were also considered in the comparative analysis.

Conclusions:

• Atom-pairwise dispersion corrections, especially XDM, are viable and efficient alternatives to vdW-DF2 for use with BEEF-vdW.
• These findings suggest improved computational strategies for electronic structure calculations in various material science applications.