Introducing GPU Acceleration into the Python-Based Simulations of Chemistry Framework

Creators: Li, Rui¹; Sun, Qiming²; Zhang, Xing¹; Chan, Garnet K.¹

1. California Institute of Technology
2. Quantum Engine LLC

Abstract

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 the 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 build and nuclear gradient construction. Benchmark calculations show a significant speedup of 2 orders of magnitude with respect to the multithreaded CPU Hartree-Fock code of PySCF and the performance comparable to other open-source GPU-accelerated quantum chemical packages, including GAMESS and QUICK, on a single NVIDIA A100 GPU.

Copyright and License

Acknowledgement

We acknowledge the generous contributions of the open-source community, in particular Xiaojie Wu of Bytedance US, to the GPU4PySCF module. Work carried out by Q.S. (development of initial ERI code and Fock build) was performed as a part of a software contract with GKC through the California Institute of Technology, funded by internal funds. R.L. (development of gradient ERIs and gradient code) and G.K.-L.C. (project supervision) were supported by the US Department of Energy, Office of Science, through Award No. DE-SC0023318. X.Z. (additional data analysis) was supported by the Center for Molecular Magnetic Quantum Materials, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences under Award No. DE-SC0019330. This research used resources of the National Energy Research Scientific Computing Center (NERSC), a U.S. Department of Energy Office of Science User Facility located at Lawrence Berkeley National Laboratory, operated under Contract No. DE-AC02-05CH11231 using NERSC award ERCAP-0024087. G.K.-L.C. is a Simons Investigator in Physics.

Conflict of Interest

The authors declare the following competing financial interest(s): GKC is part owner of QSimulate, Inc.

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