Parallel density matrix propagation in spin dynamics simulations

Details Parallel density matrix propagation in spin dynamics simulations Parallel density matrix propagation in spin dynamics simulations

2011-09-22

arxiv.org/abs/1109.4816v1

Physics

Chemical Physics

Submitted for publication

Scientific paper

Several methods for density matrix propagation in distributed computing environments, such as clusters and graphics processing units, 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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