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arXiv · 2501.02550

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

Christian Carbogno·Nikita Rybin·Sara Panahian Jand·Alaa Akkoush·Carlos Mera Acosta·Zhenkun Yuan·Mariana Rossi
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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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Christian Carbogno, Nikita Rybin, Sara Panahian Jand, Alaa Akkoush, Carlos Mera Acosta, Zhenkun Yuan, Mariana Rossi. 2025-01-05. Polarisation, Born Effective Charges, and Topological Invariants via a Berry-Phase Approach. https://arxiv.org/abs/2501.02550

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