140 citations · 404 across the 21 of their papers we have counts for
4 papers · 1 filter
NEP-CG and NEP-AACG: Efficient coarse-grained and multiscale all-atom-coarse-grained neuroevolution potentials
Zheyong Fan, Wenjun Zhang, Zhenhao Zhang +3
Machine-learned coarse-grained (CG) models often suffer from noisy training data, limiting their accuracy and transferability. We propose a method to generate low-noise training da…
Imposing Correct Jellium Response Is Key to Predict the Density Response by Orbital-Free DFT
Zhandos A. Moldabekov, Xuecheng Shao, Michele Pavanello +3
Orbital-free density functional theory (OF-DFT) constitutes a computationally highly effective tool for modeling electronic structures of systems ranging from room-temperature mate…
DFTpy: An efficient and object-oriented platform for orbital-free DFT simulations
Xuecheng Shao, Kaili Jiang, Wenhui Mi +2
In silico materials design is hampered by the computational complexity of Kohn-Sham DFT, which scales cubically with the system size. Owing to the development of new-generation kin…
ATLAS: A Real-Space Finite-Difference Implementation of Orbital-Free Density Functional Theory
Wenhui Mi, Xuecheng Shao, Chuanxun Su +8
Orbital-free density functional theory (OF-DFT) is a promising method for large-scale quantum mechanics simulation as it provides a good balance of accuracy and computational cost.…