From a week to less than a day: Speedup and scaling of coordinate-scaled exact exchange calculations in plane waves

出版年份 2019 全文链接

标题

作者

关键词

Plane wave basis, First principles molecular dynamics, Exact exchange, Hybrid functionals, Coordinate-scaling, Parallelisation

出版物

COMPUTER PHYSICS COMMUNICATIONS

Volume -, Issue -, Pages 106943

出版商

Elsevier BV

发表日期

2019-09-29

DOI

10.1016/j.cpc.2019.106943

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