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physics.comp-ph2022★ 10 cited
Plane-Wave-Based Stochastic-Deterministic Density Functional Theory for Extended Systems
Qianrui Liu, Mohan Chen
Traditional finite-temperature Kohn-Sham density functional theory (KSDFT) has an unfavorable scaling with respect to the electron number or at high temperatures. The evaluation of…
physics.comp-ph2020★ 26 cited
Thermal Transport by Electrons and Ions in Warm Dense Aluminum: A Combined Density Functional Theory and Deep Potential Study
Qianrui Liu, Junyi Li, Mohan Chen
We propose an efficient scheme, which combines density functional theory (DFT) with deep potentials (DP), to systematically study the convergence issues of the computed electronic…