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arXiv · 2503.20150

Acceleration of shell DFT-1/2 in high-throughput calculations via cutoff radii prediction

Shanzhong Xie·Kan-Hao Xue·Zijian Zhou·Xiangshui Miao
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Abstract

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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Shanzhong Xie, Kan-Hao Xue, Zijian Zhou, Xiangshui Miao. 2025-03-26. Acceleration of shell DFT-1/2 in high-throughput calculations via cutoff radii prediction. https://arxiv.org/abs/2503.20150

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