Acceleration of shell DFT-1/2 in high-throughput calculations via cutoff radii prediction
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arXiv
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| Autores principales: | , , , |
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| Formato: | Preprint |
| Publicado: |
2025
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| Acceso en línea: | |
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| _version_ | 1866915213746372608 |
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| author | Xie, Shanzhong Xue, Kan-Hao Zhou, Zijian Miao, Xiangshui |
| author_facet | Xie, Shanzhong Xue, Kan-Hao Zhou, Zijian Miao, Xiangshui |
| contents | Shell DFT-1/2 is a fast band gap rectification method that is versatile for semiconductor supercell and superlattice calculations, which involves two cutoff radii that have to be optimized. Although such optimization is trivial in terms of time cost for a primitive cell, in high-throughput calculations this can be a big concern because most materials are themselves in small unit cells. The numerous optimization trials increase the computational cost to orders of magnitudes higher. In this work, we construct a regression model for the prediction of the two cutoff radii based on chemical composition and primitive cell structure. Moreover, a model for metal and insulator classification is also given, with 95.2% accuracy. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2503_20150 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Acceleration of shell DFT-1/2 in high-throughput calculations via cutoff radii prediction Xie, Shanzhong Xue, Kan-Hao Zhou, Zijian Miao, Xiangshui Materials Science Computational Physics Shell DFT-1/2 is a fast band gap rectification method that is versatile for semiconductor supercell and superlattice calculations, which involves two cutoff radii that have to be optimized. Although such optimization is trivial in terms of time cost for a primitive cell, in high-throughput calculations this can be a big concern because most materials are themselves in small unit cells. The numerous optimization trials increase the computational cost to orders of magnitudes higher. In this work, we construct a regression model for the prediction of the two cutoff radii based on chemical composition and primitive cell structure. Moreover, a model for metal and insulator classification is also given, with 95.2% accuracy. |
| title | Acceleration of shell DFT-1/2 in high-throughput calculations via cutoff radii prediction |
| topic | Materials Science Computational Physics |
| url | https://arxiv.org/abs/2503.20150 |