Boys function evaluation on graphical processing units
Grzegorz Mazur, Marcin Makowski, Roman Łazarski · Journal of Mathematical Chemistry · 2016
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.