We introduce the first version of GPU4PySCF, a module that provides GPU acceleration of methods in PySCF. As a core functionality, this provides a GPU implementation of two-electron repulsion integrals (ERIs) for contracted basis sets comprising up to g functions using Rys quadrature. As an illustration of how this can accelerate a quantum chemistry workflow, we describe how to use the ERIs efficiently in the integral-direct Hartree-Fock Fock build and nuclear gradient construction. Benchmark calculations show a significant speedup of two orders of magnitude with respect to the multi-threaded CPU Hartree-Fock code of PySCF, and performance comparable to other GPU-accelerated quantum chemical packages including GAMESS and QUICK on a single NVIDIA A100 GPU.
@article{arxiv.2407.09700,
title = {Introducing GPU-acceleration into the Python-based Simulations of Chemistry Framework},
author = {Rui Li and Qiming Sun and Xing Zhang and Garnet Kin-Lic Chan},
journal= {arXiv preprint arXiv:2407.09700},
year = {2024}
}