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-ph2022
RLEKF: An Optimizer for Deep Potential with Ab Initio Accuracy
Siyu Hu, Wentao Zhang, Qiuchen Sha +5
It is imperative to accelerate the training of neural network force field such as Deep Potential, which usually requires thousands of images based on first-principles calculation a…