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Highly Efficient, Linear-Scaling Seminumerical Exact-Exchange Method for Graphic Processing Units.

07:00 EST 13th February 2020 | BioPortfolio

Summary of "Highly Efficient, Linear-Scaling Seminumerical Exact-Exchange Method for Graphic Processing Units."

We present a highly efficient and asymptotically linear-scaling graphic processing unit accelerated seminumerical exact-exchange method (sn-LinK). We go beyond our previous central processing unit-based method ( Laqua , H. ; Kussmann , J. ; Ochsenfeld , C. . 2018 , 14, 3451 - 3458 ) by employing our recently developed integral bounds ( Thompson , T. H. ; Ochsenfeld , C. . 2019 , 150, 044101 ) and high-accuracy numerical integration grid ( Laqua , H. ; Kussmann , J. ; Ochsenfeld , C. . 2018 , 149, 204111 ). The accuracy is assessed for several established test sets, providing errors significantly below 1m for the smallest grid. Moreover, a comprehensive performance analysis for large molecules between 62 and 1347 atoms is provided, revealing the outstanding performance of our method, in particular, for large basis sets such as the polarized quadruple-zeta level with diffuse functions.

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This article was published in the following journal.

Name: Journal of chemical theory and computation
ISSN: 1549-9626
Pages:

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