The numerical evaluation of Slater integrals on graphics processing units

Autor: Paul Zimmerman, Duy-Khoi Dang, Leighton Wilson
Rok vydání: 2022
Předmět:
Zdroj: Journal of Computational Chemistry. 43:1680-1689
ISSN: 1096-987X
0192-8651
DOI: 10.1002/jcc.26968
Popis: This article presents SlaterGPU, a graphics processing unit (GPU) accelerated library that uses OpenACC to numerically compute Slater-type orbital (STO) integrals. The electron repulsion integrals (ERI) are computed under the RI approximation using the Coulomb potential of the Slater basis function. To fully realize the performance capabilities of modern GPUs, the Slater integrals are evaluated in mixed-precision, resulting in speedups for the ERIs of over 80×. Parallelization on multiple GPUs allows for integral throughput of over 3 million integrals per second. This places STO integral throughput within reach of single-threaded, conventional Gaussian integration schemes. To test the quality of the integrals, the fluorine exchange reaction barrier in fluoromethane was computed using heat-bath configuration interaction (HBCI). In addition, the singlet-triplet gap of cyclobutadiene was examined using HBCI in a triple
Databáze: OpenAIRE
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