JUNE 18–22, 2017

Presentation Details

Name: (RP01) Optimization of Special Functions for Quantum Chemistry
Time: Tuesday, June 20, 2017
08:35 am - 09:45 am
Room:   Substanz 1+2  
Breaks:07:30 am - 10:00 am Welcome Coffee
Presenter:   Vladimir Mironov, MSU
Many steps in quantum chemical (QC) calculations use special functions, which are not included in the standard libraries. For example, Boys functions, abscissas, and weights of Rys polynomials are used in electron repulsion integral calculations. Computation of these special functions can be very expensive. Moreover, in many important cases of quantum chemistry calculations they are a major bottleneck. It happens because many QC programs utilize obsolete code for these functions because the code was written decades ago. In this study, we rewrote algorithms for calculation of the Rys polynomial abscissas and weights for modern hardware. We have found that using long polynomial expansions can improve the speed of the calculations ~10x on Intel Xeon Phi x200 and 2-3 times on Intel Xeon v4.

Vladimir Mironov, Lomonosov Moscow State University
Alexander Moskovsky, RSC Technologies

RP01_Mironov.pdf (1130 KB)