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J Chem Phys. 2012 Jan 28;136(4):044108. doi: 10.1063/1.3679656.

Parallel density matrix propagation in spin dynamics simulations.

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1
Oxford e-Research Centre, University of Oxford, 7 Keble Road, Oxford OX1 3QG, United Kingdom.

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.

PMID:
22299862
DOI:
10.1063/1.3679656

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