Parallel density matrix propagation in spin dynamics simulations |
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Authors: | Edwards Luke J Kuprov Ilya |
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Institution: | Oxford e-Research Centre, University of Oxford, 7 Keble Road, Oxford OX1 3QG, United Kingdom. |
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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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