Polarisation, Born Effective Charges, and Topological Invariants via a Berry-Phase Approach

TL;DR

This paper details the implementation of polarization, Born-effective charges, and topological invariants using a Berry-phase approach within the FHI-aims all-electron code, providing guidelines and tutorials for users.

Contribution

It introduces a Berry-phase-based implementation of key properties in the FHI-aims code, enhancing its capabilities for electronic structure analysis.

Findings

Implementation of polarization, Born-effective charges, and topological invariants in FHI-aims

Guidelines and tutorials for using the new features

Summary of the current status of the FHI-aims code

Abstract

This paper represents one contribution to a larger Roadmap article reviewing the current status of the FHI-aims code. In this contribution, the implementation of polarization, Born-effective charges and topological invariants using a Berry-phase approach in a all-electron, numeric atom-centered orbitals framework is summarized. Guidelines on usage and links to tutorials are provided.