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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Bibliographic Details

Published in:	Journal of chemical theory and computation Vol. 21; no. 5; p. 2353
Main Authors:	Gao, Jun, Fu, Lizhong, Jiao, Shizhe, Zhang, Zhenlin, Chen, Sheng, Zhang, Zhiyuan, Wu, Wentiao, Wan, Lingyun, Li, Jielan, Hu, Wei, Yang, Jinlong
Format:	Journal Article
Language:	English
Published:	United States 11.03.2025
ISSN:	1549-9626, 1549-9626
Online Access:	Get more information
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