Hellmann-Feynman Forces within the DFT+U in Wannier functions basis

TL;DR

This paper extends the DFT+U method to Wannier functions, providing a new technique to calculate Hubbard forces, implemented in Quantum-ESPRESSO and tested on NiO.

Contribution

It introduces a novel approach to compute Hubbard forces within the Wannier functions basis in the DFT+U framework.

Findings

Successfully implemented in Quantum-ESPRESSO

Tested on NiO with positive results

Enhances accuracy of force calculations in strongly correlated systems

Abstract

The most general way to describe localized atomic-like electronic states in strongly correlated compounds is to utilize Wannier functions. In the present paper we continue the development of widely-spread DFT+U method onto Wannier function basis set and propose the technique to calculate the Hubbard contribution to the forces. The technique was implemented as a part of plane-waves pseudopotential code Quantum-ESPRESSO and successfully tested on a charge transfer insulator NiO.