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arxiv: 2501.16091 · v1 · pith:E7KQJFFH · submitted 2025-01-27 · cond-mat.mtrl-sci

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 This is my paper

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classification cond-mat.mtrl-sci
keywords atom-centeredcontributiondensity-functionalperturbationtheoryarticlecodecurrent
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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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