most citedScaling Molecular Dynamics with ab initio Accuracy to 149 Nanoseconds per Day

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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…