Dissecting van der Waals interactions with Density Functional Theory -- Wannier-basis approach

TL;DR

This paper introduces a Wannier-function-based density functional theory method for accurately computing van der Waals interactions, capturing electronic response and anisotropy effects in layered materials.

Contribution

It presents a cost-effective, first-principles approach to quantify dispersive interactions using Wannier functions within DFT, enabling detailed analysis of van der Waals energies.

Findings

Accurately computes binding energies in layered materials.

Shows good agreement with experimental data.

Provides insights into anisotropy and stacking effects.

Abstract

A new scheme for the computation of dispersive interactions from first principles is presented. This cost-effective approach relies on a Wannier function representation compatible with density function theory descriptions. This is an electronic-based many-body method that captures the full electronic and optical response properties of the materials. It provides the foundation to discern van der Waals and induction energies as well as the role of anisotropy and different stacking patterns when computing dispersive interactions in systems. Calculated results for binding energies in benchmarked materials and layered materials, such as graphite, hBN, and MoS$_2$ give encouraging comparisons with available experimental data. Strategies for broadened computational descriptions of dispersive interactions are also discussed. Our investigation aims at stimulating new experimental studies to measure van der Waals energies in a wider range of materials, especially in layered systems.