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physics.comp-ph2025★ 3 cited
Bridging Quantum Mechanics to Liquid Properties via a Universal Organic Force Field
Tianze Zheng, Xingyuan Xu, Zhi Wang +10
Molecular dynamics simulations are essential tools for unraveling atomic-level insights into the structure and behavior of condensed-phase systems. However, the universal and accur…
physics.comp-ph2025★ 1 cited
Designing quantum chemistry algorithms with just-in-time compilation
Xiaojie Wu, Qiming Sun, Yuanheng Wang
We introduce just-in-time (JIT) compilation to the integral kernels for Gaussian-type orbitals (GTOs) to enhance the efficiency of electron repulsion integral computations. For Cou…