An Efficient Implementation of Semi-numerical Computation of the Hartree-Fock Exchange on the Intel Phi Processor

12 January 2018, Version 2
This content is a preprint and has not undergone peer review at the time of posting.

Abstract

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.

Keywords

Phi processor, HF exchange
Chemistry

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