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20232026
most citedAnalytical Excited-State Gradients and Derivative Couplings in TDDFT with Minimal Auxiliary Basis Set Approximation and GPU Acceleration

4 citations · 9 across the 6 of their papers we have counts for

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physics.chem-ph2025★ 4 cited

Analytical Excited-State Gradients and Derivative Couplings in TDDFT with Minimal Auxiliary Basis Set Approximation and GPU Acceleration

Zhichen Pu, Xiaojie Wu, Yuanheng Wang +5

Calculating excited-state gradients and derivative couplings using time-dependent density functional theory (TDDFT) remains a computationally demanding task. An efficient variant,…

physics.chem-ph2025

Performing Path Integral Molecular Dynamics Using Artificial Intelligence Enhanced Molecular Simulation Framework

Cheng Fan, Maodong Li, Sihao Yuan +4

This study employed an artificial intelligence-enhanced molecular simulation framework to enable efficient Path Integral Molecular Dynamics (PIMD) simulations. Owing to its modular…