Parallel density matrix propagation in spin dynamics simulations

Luke J Edwards; Ilya Kuprov

doi:10.1063/1.3679656

Parallel density matrix propagation in spin dynamics simulations

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

Authors

Luke J Edwards¹, Ilya Kuprov

Affiliation

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

PMID: 22299862
DOI: 10.1063/1.3679656

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.