Accelerating Hartree-Fock Self-consistent Field Calculation on C86/DCU Heterogenous Computing Platform

In this study, we investigate the efficacy of a hybrid parallel algorithm aiming at enhancing the speed of evaluation of two-electron repulsion integrals (ERI) and Fock matrix generation on the Hygon C86/DCU (deep computing unit) heterogeneous computing platform. Multiple hybrid parallel schemes are assessed using a range of model systems, including those with up to 1200 atoms and 10000 basis functions. The findings of our research reveal that, during Hartree-Fock (HF) calculations, a single DCU exhibits 33.6 speedups over 32 C86 CPU cores. Compared with the efficiency of Wuhan Electronic Structure Package on Intel X86 and NVIDIA A100 computing platform, the Hygon platform exhibits good cost-effectiveness, showing great potential in quantum chemistry calculation and other high-performance scientific computations.