502 citations · 1.9k across the 35 of their papers we have counts for
35 papers
Thermal and Electrical Conductivities of Aluminum Up to 1000 eV: A First-Principles Prediction
Qianrui Liu, Xiantu He, Mohan Chen
Accurate prediction of the thermal and electrical conductivities of materials under extremely high temperatures is essential in high-energy-density physics. These properties govern…
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…
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…
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…
Disordered Hyperuniform Solid State Materials
Duyu Chen, Houlong Zhuang, Mohan Chen +3
Disordered hyperuniform (DHU) states are recently discovered exotic states of condensed matter. DHU systems are similar to liquids or glasses in that they are statistically isotrop…
Modeling the High-Pressure Solid and Liquid Phases of Tin from Deep Potentials with ab initio Accuracy
Tao Chen, Fengbo Yuan, Jianchuan Liu +4
Constructing an accurate atomistic model for the high-pressure phases of tin (Sn) is challenging because properties of Sn are sensitive to pressures. We develop machine-learning-ba…