Journal
JOURNAL OF MATHEMATICAL CHEMISTRY
Volume 54, Issue 10, Pages 2022-2047Publisher
SPRINGER
DOI: 10.1007/s10910-016-0668-x
Keywords
Boys function; GPGPU; Rational approximation; Two-electron integrals
Funding
- European Regional Development Fund (ERDF) as a part of the Innovative Economy program
- European Regional Development Fund in the framework of the Polish Innovation Economy Operational Program [POIG.02.01.00-12-023/08]
- PLGrid NG project [POIG.02.03.00-12-138/13]
- European Regional Development Fund as part of the Innovative Economy program
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We propose a computational scheme for evaluating the Boys function on General Purpose Graphical Processing Units (GPGPUs). The scheme combines the polynomial and rational approximations, downward and upward recursions, and asymptotic approximations in a manner that facilitates efficient usage of hardware resources. Explicit formulas and implementation details are presented for two standard levels of accuracy.
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