26 citations · 53 across the 6 of their papers we have counts for
6 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…
ABACUS: An Electronic Structure Analysis Package for the AI Era
Weiqing Zhou, Daye Zheng, Qianrui Liu +55
ABACUS (Atomic-orbital Based Ab-initio Computation at USTC) is an open-source software for first-principles electronic structure calculations and molecular dynamics simulations. It…
Effects of Non-local Pseudopotentials on the Electrical and Thermal Transport Properties of Aluminum: A Density Functional Theory Study
Qianrui Liu, Mohan Chen
Accurate prediction of electron transport coefficients is crucial for understanding warm dense matter. Utilizing the density functional theory (DFT) with the Kubo-Greenwood formula…
Combining stochastic density functional theory with deep potential molecular dynamics to study warm dense matter
Tao Chen, Qianrui Liu, Yu Liu +2
In traditional finite-temperature Kohn-Sham density functional theory (KSDFT), the well-known orbitals wall restricts the use of first-principles molecular dynamics methods at extr…
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…
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…