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

Published 5 Jan 2025 in cond-mat.mtrl-sci and physics.chem-ph | (2501.02550v1)

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.

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