41 citations · 41 across the 2 of their papers we have counts for
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…
cs.DC2022★ 41 cited
Extending the limit of molecular dynamics with ab initio accuracy to 10 billion atoms
Zhuoqiang Guo, Denghui Lu, Yujin Yan +11
High-performance computing, together with a neural network model trained from data generated with first-principles methods, has greatly boosted applications of \textit{ab initio} m…