2 papers
cond-mat.mtrl-sci2025
Large Scale Finite-Temperature Real-time Time Dependent Density Functional Theory Calculation with Hybrid Functional on ARM and GPU Systems
Rongrong Liu, Zhuoqiang Guo, Qiuchen Sha +6
Ultra-fast electronic phenomena originating from finite temperature, such as nonlinear optical excitation, can be simulated with high fidelity via real-time time dependent density…
physics.comp-ph2024
ALKPU: an active learning method for the DeePMD model with Kalman filter
Haibo Li, Xingxing Wu, Liping Liu +4
Neural network force field models such as DeePMD have enabled highly efficient large-scale molecular dynamics simulations with ab initio accuracy. However, building such models hea…