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  Density-Functional Perturbation Theory with Numeric Atom-Centered Orbitals

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

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Item Permalink: https://hdl.handle.net/21.11116/0000-0010-8552-B Version Permalink: https://hdl.handle.net/21.11116/0000-0010-8553-A
Genre: Preprint

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2501.16091.pdf (Preprint), 955KB
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File downloaded from arXiv at 2025-01-28
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https://arxiv.org/abs/2501.16091 (Preprint)
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 Creators:
Box, C. L.1, Author
Maurer, R. J.1, Author
Shang, H.2, Author
Scheffler, M.3, Author
Blum, V.4, Author
Carbogno, C.5, Author
Rossi, M.6, Author                 
Affiliations:
1Department of Chemistry, University of Warwick, ou_persistent22              
2Key Laboratory of Precision and Intelligent Chemistry, University of Science and Technology of China, ou_persistent22              
3NOMAD Lab, Fritz-Haber Institute, ou_persistent22              
4Department of Mechanical Engineering and Materials Science, Duke University, ou_persistent22              
5Theory Department, Fritz-Haber Institute, ou_persistent22              
6Simulations from Ab Initio Approaches, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society, ou_3185035              

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Free keywords: Condensed Matter, Materials Science, cond-mat.mtrl-sci
 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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Language(s): eng - English
 Dates: 2025-01-27
 Publication Status: Published online
 Pages: 6
 Publishing info: -
 Table of Contents: -
 Rev. Type: No review
 Identifiers: arXiv: 2501.16091
 Degree: -

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