The BRUSH algorithm for two-electron integrals on GPU

This Letter presents a new algorithmic method developed to evaluate two-electron repulsion integrals based on contracted Gaussian basis functions in a parallel way. This new algorithm scheme provides distinct SIMD (single instruction multiple data) optimized paths which symbolically transforms integral parameters into target integral algorithms. Our measurements indicate that the method gives a significant improvement over the CPU-friendly PRISM algorithm. The benchmark tests (evaluation of more than 108 integrals using the STO-3G basis set) of our GPU (NVIDIA GTX 780) implementation showed up to 750-fold speedup compared to a single core of Athlon II X4 635 CPU. (c) 2015 Elsevier B.V. All rights reserved.