Hubbard parameters from density-functional perturbation theory

TL;DR

This paper introduces a new, efficient first-principles method using density-functional perturbation theory to automatically compute Hubbard parameters with high accuracy, demonstrated on three different materials.

Contribution

The paper presents a novel, computationally efficient approach for calculating Hubbard parameters from linear-response theory, improving automation and precision over previous methods.

Findings

Efficient calculation of Hubbard parameters demonstrated on Cu2O, NiO, and LiCoO2.

Method shows good agreement with supercell finite difference calculations.

Approach enhances automation and control in first-principles Hubbard parameter computation.

Abstract

We present a transparent and computationally efficient approach for the first-principles calculation of Hubbard parameters from linear-response theory. This approach is based on density-functional perturbation theory and the use of monochromatic perturbations. In addition to delivering much improved efficiency, the present approach makes it straightforward to calculate automatically these Hubbard parameters for any given system, with tight numerical control on convergence and precision. The effectiveness of the method is showcased in three case studies - Cu$_2$O, NiO, and LiCoO$_2$ - and by the direct comparison with finite differences in supercell calculations.