502 citations · 1.9k across the 35 of their papers we have counts for
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cond-mat.mtrl-sci2023
Implementation of the SCAN Exchange-Correlation Functional with Numerical Atomic Orbitals
Renxi Liu, Daye Zheng, Xinyuan Liang +3
Kohn-Sham density functional theory (DFT) is nowadays widely used for electronic structure theory simulations, and the accuracy and efficiency of DFT rely on approximations of the…
physics.comp-ph2023★ 8 cited
Truncated Non-Local Kinetic Energy Density Functionals for Simple Metals and Silicon
Liang Sun, Yuanbo Li, Mohan Chen
Adopting an accurate kinetic energy density functional (KEDF) to characterize the noninteracting kinetic energy within the framework of orbital-free density functional theory (OFDF…
physics.chem-ph2023
Characterization of the Hydrogen-Bond Network in High-Pressure Water by Deep Potential Molecular Dynamics
Renxi Liu, Mohan Chen
The hydrogen-bond (H-bond) network of high-pressure water is investigated by neural-network-based molecular dynamics (MD) simulations with the first-principles accuracy. The static…