Parallel density matrix propagation in spin dynamics simulations
Edwards, Luke J. and Kuprov, Ilya (2012) Parallel density matrix propagation in spin dynamics simulations. The Journal of Chemical Physics, 136, (4), 044108. (doi:10.1063/1.3679656).
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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.
|Subjects:||Q Science > QD Chemistry|
|Divisions:||Faculty of Natural and Environmental Sciences > Chemistry > Magnetic Resonance
|Date Deposited:||19 Apr 2012 09:57|
|Last Modified:||19 Apr 2012 09:57|
|Contributors:||Edwards, Luke J. (Author)
Kuprov, Ilya (Author)
|Date:||31 January 2012|
|RDF:||RDF+N-Triples, RDF+N3, RDF+XML, Browse.|
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