Van der Waals interactions in DFT made easy by Wannier functions

TL;DR

This paper introduces a simple, efficient, and accurate method using Maximally-Localized Wannier functions to incorporate Van der Waals interactions into Density Functional Theory calculations, addressing a longstanding challenge.

Contribution

The paper presents a novel Wannier function-based approach to accurately and efficiently include Van der Waals interactions in DFT, improving upon existing methods.

Findings

Method is simple and computationally efficient.

Achieves accurate Van der Waals interaction modeling.

Demonstrates transferability and inclusion of charge polarization effects.

Abstract

Ubiquitous Van der Waals interactions between atoms and molecules are important for many molecular and solid structures. These systems are often studied from first principles using the Density Functional Theory (DFT). However, the commonly used DFT functionals fail to capture the essence of Van der Waals effects. Many attempts to correct for this problem have been proposed, which are not completely satisfactory because they are either very complex and computationally expensive or have a basic semiempirical character. We here describe a novel approach, based on the use of the Maximally-Localized Wannier functions, that appears to be promising, being simple, efficient, accurate, and transferable (charge polarization effects are naturally included). The results of test applications are presented.