Symmetry Conserving Maximally Projected Wannier Functions

TL;DR

This paper introduces a symmetry-conserving method for constructing maximally localized Wannier functions within the FPLO code, enabling accurate local descriptions of electronic structures while respecting space group symmetries.

Contribution

The paper presents the implementation of Symmetry Conserving Maximally Projected Wannier Functions (SCMPWF) in FPLO, allowing for symmetry-respecting, highly localized Wannier functions from density functional theory calculations.

Findings

SCMPWFs produce highly localized Wannier functions.

The method respects space group symmetry by construction.

Implementation details and example applications are provided.

Abstract

To obtain a local description from highly accurate density functional theory codes that are based on modified plane wave bases, a transformation to a local orthonormal Wannier function basis is required. In order to do so while enforcing the constraints of the space group symmetry the Symmetry Conserving Maximally Projected Wannier Functions (SCMPWF) approach has been implemented in the Full-Potential-Local-Orbital code, FPLO. SCMPWFs represent the zeroth order approximation to maximally localized Wannier functions, projecting a subset of wave functions onto a set of suitably chosen local trial-functions with subsequent orthonormalization. The particular nature of the local orbitals in FPLO make them an ideal set of projectors, since they are constructed to be a chemical basis. While in many cases projection onto the FPLO basis orbitals is sufficient, the option is there to choose particular local linear combinations as projectors, in order to treat cases of bond centered Wannier functions. This choice turns out to lead to highly localized Wannier functions, which obey the space group symmetry of the crystal by construction. Furthermore we discuss the interplay of the Berry connection and position operator and especially its possible approximation, symmetries and the optimal choice of Bloch sum phase gauge in cases where the basis is not explicitly known. We also introduce various features which are accessible via the FPLO implementation of SCMPWFs, discuss and compare performance and provide example applications.