Density-Functional Perturbation Theory with Numeric Atom-Centered Orbitals
Materials Science
2025-01-28 v1
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.
Cite
@article{arxiv.2501.16091,
title = {Density-Functional Perturbation Theory with Numeric Atom-Centered Orbitals},
author = {Connor L. Box and Reinhard J. Maurer and Honghui Shang and Matthias Scheffler and Volker Blum and Christian Carbogno and Mariana Rossi},
journal= {arXiv preprint arXiv:2501.16091},
year = {2025}
}