Density-Functional Perturbation Theory with Numeric Atom-Centered Orbitals

Box, C. L.; Maurer, R. J.; Shang, H.; Scheffler, M.; Blum, V.; Carbogno, C.; Rossi, M.

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Density-Functional Perturbation Theory with Numeric Atom-Centered Orbitals

MPS-Authors

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Rossi, M.
Simulations from Ab Initio Approaches, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;

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https://arxiv.org/abs/2501.16091
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2501.16091.pdf
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引用

Box, C. L., Maurer, R. J., Shang, H., Scheffler, M., Blum, V., Carbogno, C., & Rossi, M. (2025). Density-Functional Perturbation Theory with Numeric Atom-Centered Orbitals.

引用: https://hdl.handle.net/21.11116/0000-0010-8552-B

要旨

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.