Pseudopotentials for Orbital-Free DFT: Capturing Nonlocality and Correcting Functional Approximants
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| Main Authors: | , , , , , , |
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| Format: | Preprint |
| Published: |
2025
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| _version_ | 1866908749297352704 |
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| author | Rios-Vargas, Valeria Oyeniyi, Ezekiel Shao, Xuecheng Elsayed, Wala Fathelrahman Ibrahim Ogenyi, Sunday Joseph Okello, Alex Pavanello, Michele |
| author_facet | Rios-Vargas, Valeria Oyeniyi, Ezekiel Shao, Xuecheng Elsayed, Wala Fathelrahman Ibrahim Ogenyi, Sunday Joseph Okello, Alex Pavanello, Michele |
| contents | Developing reliable pseudopotentials for orbital-free density functional theory (OF-DFT), especially for transition metals, remains a significant challenge. In this study, we provide a theoretical framework for analyzing pseudization strategies for OF-DFT calculations. From the analysis arises a proposed pseudization method which involves constructing local pseudopotentials by targeting existing Kohn-Sham DFT pseudopotentials through an optimized effective potential procedure. We produce four distinct sets of local pseudopotentials and evaluate their accuracy and transferability on the transition metal elements. Our results indicate a substantial improvement over previously available pseudopotentials. Although current OF-DFT functionals still only reach a qualitative accuracy for transition metals, our newly developed pseudopotentials provide a rigorous framework for further methodological advancements. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2511_19892 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Pseudopotentials for Orbital-Free DFT: Capturing Nonlocality and Correcting Functional Approximants Rios-Vargas, Valeria Oyeniyi, Ezekiel Shao, Xuecheng Elsayed, Wala Fathelrahman Ibrahim Ogenyi, Sunday Joseph Okello, Alex Pavanello, Michele Materials Science Developing reliable pseudopotentials for orbital-free density functional theory (OF-DFT), especially for transition metals, remains a significant challenge. In this study, we provide a theoretical framework for analyzing pseudization strategies for OF-DFT calculations. From the analysis arises a proposed pseudization method which involves constructing local pseudopotentials by targeting existing Kohn-Sham DFT pseudopotentials through an optimized effective potential procedure. We produce four distinct sets of local pseudopotentials and evaluate their accuracy and transferability on the transition metal elements. Our results indicate a substantial improvement over previously available pseudopotentials. Although current OF-DFT functionals still only reach a qualitative accuracy for transition metals, our newly developed pseudopotentials provide a rigorous framework for further methodological advancements. |
| title | Pseudopotentials for Orbital-Free DFT: Capturing Nonlocality and Correcting Functional Approximants |
| topic | Materials Science |
| url | https://arxiv.org/abs/2511.19892 |