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

Jun Gao, Lizhong Fu,Shizhe Jiao, Zhenlin Zhang,Sheng Chen, Zhiyuan Zhang,Wentiao Wu, Lingyun Wan, Jielan Li,Wei Hu,Jinlong Yang

Journal of chemical theory and computation（2025）

Cited 0|Views4

AI Read Science

Must-Reading Tree

Example

Generate MRT to find the research sequence of this paper

Chat Paper

Summary is being generated by the instructions you defined