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

Publishing date

2011-09-22

URL

arxiv.org/abs/1109.4816v1

Science

Physics

Field

Chemical Physics

Additional info

Submitted for publication

Type

Scientific paper

Abstract

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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