Optimized local modes for lattice dynamical applications

TL;DR

This paper introduces a new method for constructing highly localized lattice Wannier functions that better capture vibrational properties, considering symmetry constraints from the outset.

Contribution

The proposed scheme improves localization and vibrational description of lattice Wannier functions by incorporating symmetry constraints and a heuristic localization criterion.

Findings

Localized modes outperform previous schemes in vibrational accuracy

The new approach respects symmetry constraints from the beginning

Better description of the relevant vibrational subspace

Abstract

We present a new scheme for the construction of highly localized lattice Wannier functions. The approach is based on a heuristic criterion for localization and takes the symmetry constraints into account from the start. We compare the local modes thus obtained with those generated by other schemes and find that they also provide a better description of the relevant vibrational subspace.