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most citedTDDFT Gradients and Nonadiabatic Couplings with Minimal Auxiliary Basis Set Approximation for Fewest-Switches Surface Hopping Dynamics

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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…