Massively Multicore Parallelization of Kohn-Sham Theory

Philip Brown; Christopher Woods; Simon McIntosh-Smith; Frederick R. Manby

doi:10.1021/ct800261j

Massively Multicore Parallelization of Kohn-Sham Theory

Philip Brown, Christopher Woods, Simon McIntosh-Smith, Frederick R. Manby^*

^*Corresponding author for this work

Research output: Contribution to journal › Article (Academic Journal) › peer-review

23 Citations (Scopus)

Abstract

A multicore parallelization of Kohn-Sham density functional theory is described, using an accelerator technology made by ClearSpeed Technology. Efficiently scaling parallelization over 2304 cores is achieved. To deliver this degree of parallelism, the Coulomb problem is reformulated to use Poisson density fitting with numerical quadrature of the required three-index integrals; extensive testing reveals negligible errors from the additional approximations.

Translated title of the contribution	Massively Multicore Parallelization of Kohn−Sham Theory
Original language	English
Pages (from-to)	1620-1626
Number of pages	7
Journal	Journal of Chemical Theory and Computation
Volume	4
Issue number	10
DOIs	https://doi.org/10.1021/ct800261j
Publication status	Published - Oct 2008

Bibliographical note

Publisher: American Chemical Society

Keywords

DENSITY-FUNCTIONAL CALCULATIONS
LINEAR SCALING COMPUTATION
INITIO QUANTUM-CHEMISTRY
HARTREE-FOCK
COULOMB PROBLEM
SIMULATIONS
MATRIX
APPROXIMATIONS
EQUATIONS
EXCHANGE

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title = "Massively Multicore Parallelization of Kohn-Sham Theory",

abstract = "A multicore parallelization of Kohn-Sham density functional theory is described, using an accelerator technology made by ClearSpeed Technology. Efficiently scaling parallelization over 2304 cores is achieved. To deliver this degree of parallelism, the Coulomb problem is reformulated to use Poisson density fitting with numerical quadrature of the required three-index integrals; extensive testing reveals negligible errors from the additional approximations.",

keywords = "DENSITY-FUNCTIONAL CALCULATIONS, LINEAR SCALING COMPUTATION, INITIO QUANTUM-CHEMISTRY, HARTREE-FOCK, COULOMB PROBLEM, SIMULATIONS, MATRIX, APPROXIMATIONS, EQUATIONS, EXCHANGE",

author = "Philip Brown and Christopher Woods and Simon McIntosh-Smith and Manby, {Frederick R.}",

note = "Publisher: American Chemical Society",

year = "2008",

month = oct,

doi = "10.1021/ct800261j",

language = "English",

volume = "4",

pages = "1620--1626",

journal = "Journal of Chemical Theory and Computation",

issn = "1549-9618",

publisher = "American Chemical Society",

number = "10",

}

TY - JOUR

T1 - Massively Multicore Parallelization of Kohn-Sham Theory

AU - Brown, Philip

AU - Woods, Christopher

AU - McIntosh-Smith, Simon

AU - Manby, Frederick R.

N1 - Publisher: American Chemical Society

PY - 2008/10

Y1 - 2008/10

N2 - A multicore parallelization of Kohn-Sham density functional theory is described, using an accelerator technology made by ClearSpeed Technology. Efficiently scaling parallelization over 2304 cores is achieved. To deliver this degree of parallelism, the Coulomb problem is reformulated to use Poisson density fitting with numerical quadrature of the required three-index integrals; extensive testing reveals negligible errors from the additional approximations.

AB - A multicore parallelization of Kohn-Sham density functional theory is described, using an accelerator technology made by ClearSpeed Technology. Efficiently scaling parallelization over 2304 cores is achieved. To deliver this degree of parallelism, the Coulomb problem is reformulated to use Poisson density fitting with numerical quadrature of the required three-index integrals; extensive testing reveals negligible errors from the additional approximations.

KW - DENSITY-FUNCTIONAL CALCULATIONS

KW - LINEAR SCALING COMPUTATION

KW - INITIO QUANTUM-CHEMISTRY

KW - HARTREE-FOCK

KW - COULOMB PROBLEM

KW - SIMULATIONS

KW - MATRIX

KW - APPROXIMATIONS

KW - EQUATIONS

KW - EXCHANGE

U2 - 10.1021/ct800261j

DO - 10.1021/ct800261j

M3 - Article (Academic Journal)

C2 - 26620168

SN - 1549-9618

VL - 4

SP - 1620

EP - 1626

JO - Journal of Chemical Theory and Computation

JF - Journal of Chemical Theory and Computation

IS - 10

ER -

Massively Multicore Parallelization of Kohn-Sham Theory

Abstract

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Keywords

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