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

preprint
revised on 12.01.2018 and posted on 12.01.2018 by fenglai liu, Jing Kong
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.

History

Topic

  • Computational chemistry and modeling

Email Address of Submitting Author

fhilosophierr@gmail.com

Email Address(es) for Other Author(s)

jing.kong@mtsu.edu

Institution

Department of Chemistry and Center for Computational Science, Middle Tennessee State University

Country

USA

ORCID For Submitting Author

0000-0002-8255-495X

Declaration of Conflict of Interest

no conflict of interest

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