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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Podrobná bibliografia
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
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Popis
Shrnutí:	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. Our benchmark test results demonstrate that PyPWDFT achieves performance comparable to that of Fortran/C++ codes, despite being developed in a native Python environment. In addition, it requires only NumPy, SciPy, and CuPy, enabling CPU-GPU heterogeneous computing, achieving a two-order-of-magnitude speedup compared to single-threaded CPU execution. Due to its excellent cross-platform compatibility, medium-scale DFT calculations can be performed through a graphical user interface on personal computers and Windows systems using consumer-grade GPUs, such as the NVIDIA GeForce RTX 4090. The computational efficiency is comparable to that of professional-grade GPUs such as the NVIDIA V100. The efficient performance, scalability to handle large-scale systems, high numerical accuracy, and different interfaces for molecular dynamics collectively underscore the considerable potential of PyPWDFT to develop into versatile DFT software.
Bibliografia:	ObjectType-Article-1 SourceType-Scholarly Journals-1 ObjectType-Feature-2 content type line 23
ISSN:	1549-9626 1549-9626
DOI:	10.1021/acs.jctc.4c01605