Parallel density matrix propagation in spin dynamics simulations.
نویسندگان
چکیده
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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ورودعنوان ژورنال:
- The Journal of chemical physics
دوره 136 4 شماره
صفحات -
تاریخ انتشار 2012