Maximally localized Wannier functions from PAW or ultrasoft pseudopotentials

TL;DR

This paper presents a new method for calculating maximally localized Wannier functions within the PAW and USPP frameworks, enabling more accurate electronic property analysis from plane-wave DFT data.

Contribution

It introduces a formal scheme and implementation for Wannier functions using PAW and USPP, including all necessary matrix elements, and benchmarks against norm-conserving pseudopotentials.

Findings

Successful calculation of Wannier functions, dipole moments, and polarizations.

Method shows good agreement with norm-conserving pseudopotentials.

Applicable to a range of test cases.

Abstract

We report a theoretical scheme that enables the calculation of maximally localized Wannier functions in the formalism of projector-augmented-waves (PAW) which also includes the ultrasoft-pseudopotential (USPP) approach. We give a description of the basic underlying formalism and explicitly write all the required matrix elements from the common ingredients of the PAW/USPP theory. We report an implementation of the method in a form suitable to accept the input electronic structure from USPP plane-wave DFT simulations. We apply the method to the calculation of Wannier functions, dipole moments and spontaneous polarizations in a range of test cases. Comparison with norm-conserving pseudopotentials is reported as a benchmark.