Chemical Physics Letters, Vol.703, 106-111, 2018
An efficient implementation of semi-numerical computation of the Hartree-Fock exchange on the Intel Phi processor
Unique technical challenges and their solutions for implementing semi-numerical Hartree-Fock exchange on the Phil Processor are discussed, especially concerning the single-instruction-multiple-data type of processing and small cache size. Benchmark calculations on a series of buckyball molecules with various Gaussian basis sets on a Phi processor and a six-core CPU show that the Phi processor provides as much as 12 times of speedup with large basis sets compared with the conventional four-center electron repulsion integration approach performed on the CPU. The accuracy of the semi-numerical scheme is also evaluated and found to be comparable to that of the resolution-of-identity approach. (C) 2018 Published by Elsevier B.V.