Acceleration of shell DFT-1/2 in high-throughput calculations via cutoff radii prediction Article Swipe
Shijie Xie
,
Kan‐Hao Xue
,
Zijian Zhou
,
Xiangshui Miao
·
YOU?
·
· 2025
· Open Access
·
· DOI: https://doi.org/10.48550/arxiv.2503.20150
YOU?
·
· 2025
· Open Access
·
· DOI: https://doi.org/10.48550/arxiv.2503.20150
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.
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- Type
- preprint
- Language
- en
- Landing Page
- http://arxiv.org/abs/2503.20150
- https://arxiv.org/pdf/2503.20150
- OA Status
- green
- Related Works
- 10
- OpenAlex ID
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All OpenAlex metadata
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https://openalex.org/W4409034959Canonical identifier for this work in OpenAlex
- DOI
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https://doi.org/10.48550/arxiv.2503.20150Digital Object Identifier
- Title
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Acceleration of shell DFT-1/2 in high-throughput calculations via cutoff radii predictionWork title
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preprintOpenAlex work type
- Language
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enPrimary language
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2025Year of publication
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2025-03-26Full publication date if available
- Authors
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Shijie Xie, Kan‐Hao Xue, Zijian Zhou, Xiangshui MiaoList of authors in order
- Landing page
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https://arxiv.org/abs/2503.20150Publisher landing page
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https://arxiv.org/pdf/2503.20150Direct link to full text PDF
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YesWhether a free full text is available
- OA status
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greenOpen access status per OpenAlex
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https://arxiv.org/pdf/2503.20150Direct OA link when available
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Cutoff, Throughput, Acceleration, Shell (structure), Physics, Computational physics, Atomic physics, Materials science, Computer science, Classical mechanics, Quantum mechanics, Telecommunications, Composite material, WirelessTop concepts (fields/topics) attached by OpenAlex
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0Total citation count in OpenAlex
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10Other works algorithmically related by OpenAlex
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