Showing physics.comp-phShow all
2 papers · 1 filter
physics.comp-ph2026★ 2 cited
Bridging Quantum Mechanics to Organic Liquid Properties via a Universal Force Field
Tianze Zheng, Xingyuan Xu, Zhi Wang +10
Molecular dynamics (MD) simulations are essential tools for unraveling atomistic insights into the structure and dynamics of condensed-phase systems. However, the universal and acc…
physics.comp-ph2024
Enhancing GPU-acceleration in the Python-based Simulations of Chemistry Framework
Xiaojie Wu, Qiming Sun, Zhichen Pu +11
We describe our contribution as industrial stakeholders to the existing open-source GPU4PySCF project (https: //github.com/pyscf/gpu4pyscf), a GPU-accelerated Python quantum chemis…