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arXiv · 2501.16091

Density-Functional Perturbation Theory with Numeric Atom-Centered Orbitals

Connor L. Box·Reinhard J. Maurer·Honghui Shang·Matthias Scheffler·Volker Blum·Christian Carbogno·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 density-functional perturbation theory in a numerical atom-centered framework is summarized. Guidelines on usage and links to tutorials are provided.

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Connor L. Box, Reinhard J. Maurer, Honghui Shang, Matthias Scheffler, Volker Blum, Christian Carbogno, Mariana Rossi. 2025-01-27. Density-Functional Perturbation Theory with Numeric Atom-Centered Orbitals. https://arxiv.org/abs/2501.16091

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