PyPWDFT: A Lightweight Python Software for Single-Node 10K Atom Plane-Wave Density Functional Theory Calculations

PyPWDFT is a Python software designed for performing plane-wave density functional theory (DFT) calculations. It can perform large-scale DFT calculations using only a single process on a single node, including local density functional for 10,000 atoms and nonlocal hybrid functional for 4096 atoms. O...

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Vydané v:	Journal of chemical theory and computation Ročník 21; číslo 5; s. 2353
Hlavní autori:	Gao, Jun, Fu, Lizhong, Jiao, Shizhe, Zhang, Zhenlin, Chen, Sheng, Zhang, Zhiyuan, Wu, Wentiao, Wan, Lingyun, Li, Jielan, Hu, Wei, Yang, Jinlong
Médium:	Journal Article
Jazyk:	English
Vydavateľské údaje:	United States 11.03.2025
ISSN:	1549-9626, 1549-9626
On-line prístup:	Zistit podrobnosti o prístupe
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