A GPU Implementation of the Two-Electron Repulsion Integral Evaluation

Abstract

Computational quantum chemistry aims to derive properties of a molecule, such as its energy, without the need for actual experimental work. This is done by taking the types and coordinates of atoms within the molecule as input. In this study, we accelerate the computation of the two-electron repulsion integrals that mainly dominate the computing time. Specifically, we focus on the McMurchie-Davidson algorithm, where the two-electron repulsion integrals are obtained through recurrence computation. The idea of the proposed GPU implementation is to expand the recurrence relations and efficiently compute them using multiple threads of the GPU. Our proposed method resulted in an acceleration of up to 3.5 times compared to GPU implementations using recursive functions, and up to 17 times compared to CPU implementations similar to those using the GPU.