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Parallel density matrix propagation in spin dynamics simulations

Parallel density matrix propagation in spin dynamics simulations
Parallel density matrix propagation in spin dynamics simulations
Several methods for density matrix propagation in parallel computing environments are proposed and evaluated. It is demonstrated that the large communication overhead associated with each propagation step (two-sided multiplication of the density matrix by an exponential propagator and its conjugate) may be avoided and the simulation recast in a form that requires virtually no inter-thread communication. Good scaling is demonstrated on a 128-core (16 nodes, 8 cores each) cluster.
0021-9606
44108
Edwards, Luke J.
fc858f09-2669-4a26-9b25-6a00364954cd
Kuprov, Ilya
bb07f28a-5038-4524-8146-e3fc8344c065
Edwards, Luke J.
fc858f09-2669-4a26-9b25-6a00364954cd
Kuprov, Ilya
bb07f28a-5038-4524-8146-e3fc8344c065

Edwards, Luke J. and Kuprov, Ilya (2012) Parallel density matrix propagation in spin dynamics simulations. The Journal of Chemical Physics, 136 (4), 44108. (doi:10.1063/1.3679656).

Record type: Article

Abstract

Several methods for density matrix propagation in parallel computing environments are proposed and evaluated. It is demonstrated that the large communication overhead associated with each propagation step (two-sided multiplication of the density matrix by an exponential propagator and its conjugate) may be avoided and the simulation recast in a form that requires virtually no inter-thread communication. Good scaling is demonstrated on a 128-core (16 nodes, 8 cores each) cluster.

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More information

Published date: 31 January 2012
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Organisations: Computational Systems Chemistry

Identifiers

Local EPrints ID: 337140
URI: http://eprints.soton.ac.uk/id/eprint/337140
DOI: doi:10.1063/1.3679656
ISSN: 0021-9606
PURE UUID: 47eb2758-45a1-46ae-b405-73bc9981a67b
ORCID for Ilya Kuprov: ORCID iD orcid.org/0000-0003-0430-2682

Catalogue record

Date deposited: 19 Apr 2012 09:57
Last modified: 15 Mar 2024 03:43

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Contributors

Author: Luke J. Edwards
Author: Ilya Kuprov ORCID iD

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