Density-functional model for van der Waals interactions: Unifying many-body atomic approaches with nonlocal functionals

TL;DR

This paper introduces a unified density-functional approach that combines nonlocal van der Waals functionals with many-body atomic methods, enhancing accuracy and broad applicability across diverse materials and molecules.

Contribution

It develops the nonlocal many-body dispersion (MBD-NL) method, unifying two existing models to improve the treatment of van der Waals interactions in density-functional theory.

Findings

MBD-NL improves accuracy over previous vdW functionals.

The method is broadly applicable to various materials and molecules.

It enhances computational efficiency in modeling vdW interactions.

Abstract

Noncovalent van der Waals (vdW) interactions are responsible for a wide range of phenomena in matter. Popular density-functional methods that treat vdW interactions use disparate physical models for these intricate forces, and as a result the applicability of these methods is often restricted to a subset of relevant molecules and materials. Aiming towards a general-purpose density functional model of vdW interactions, here we unify two complementary approaches: nonlocal vdW functionals for polarization and interatomic methods for many-body interactions. The developed nonlocal many-body dispersion method (MBD-NL) increases the accuracy and efficiency of existing vdW functionals and is shown to be broadly applicable to molecules, soft and hard materials including ionic and metallic compounds, as well as organic/inorganic interfaces.