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The Journal of Chemical Physics|October 17, 2017
Robust determination of the chemical potential in the pole expansion and selected inversion method for solving Kohn-Sham density functional theoryWeile Jia, Lin LinJournal of Chemical Theory and Computation|October 24, 2018
Fast Real-Time Time-Dependent Density Functional Theory Calculations with the Parallel Transport GaugeWeile Jia, Dong An, Lin-Wang Wang, et al.Journal of Chemical Theory and Computation|January 10, 2024
Distributed Multi-GPU <i>Ab Initio</i> Density Matrix Renormalization Group Algorithm with Applications to the P-Cluster of NitrogenaseChunyang Xiang, Weile Jia, Wei-Hai Fang, et al.Journal of Chemical Theory and Computation|August 4, 2022
DP Compress: A Model Compression Scheme for Generating Efficient Deep Potential ModelsDenghui Lu, Wanrun Jiang, Yixiao Chen, et al.Science Bulletin|January 19, 2023
High performance computing of DGDFT for tens of thousands of atoms using millions of cores on Sunway TaihuLightWei Hu, Xinming Qin, Qingcai Jiang, et al.The Journal of Chemical Physics|April 13, 2026
fix pimd/langevin: An efficient implementation of path integral molecular dynamics in LAMMPSYifan Li, Axel Gomez, Kehan Cai, et al.Npj Computational Materials|August 25, 2025
DPA-2: a large atomic model as a multi-task learnerDuo Zhang, Xinzijian Liu, Xiangyu Zhang, et al.Journal of Chemical Theory and Computation|May 2, 2025
DeePMD-kit v3: A Multiple-Backend Framework for Machine Learning PotentialsJinzhe Zeng, Duo Zhang, Anyang Peng, et al.The Journal of Chemical Physics|August 1, 2023
DeePMD-kit v2: A software package for deep potential modelsJinzhe Zeng, Duo Zhang, Denghui Lu, et al.Pageof 1