Convergence and machine learning predictions of Monkhorst-Pack k-points and plane-wave cut-off in high-throughput DFT calculations

出版年份 2019 全文链接

标题

作者

关键词

High-throughput DFT, Machine learning, k-points, Plane-wave cut-off, Convergence, Precision

出版物

COMPUTATIONAL MATERIALS SCIENCE

Volume 161, Issue -, Pages 300-308

出版商

Elsevier BV

发表日期

2019-02-16

DOI

10.1016/j.commatsci.2019.02.006

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