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

Luke J. Edwards, Ilya Kuprov

Research output: Contribution to journal › Article › peer-review

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.

Original language	English
Article number	044108
Journal	Journal of Chemical Physics
Volume	136
Issue number	4
DOIs	https://doi.org/10.1063/1.3679656
State	Published - 28 Jan 2012
Externally published	Yes

All Science Journal Classification (ASJC) codes

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1063/1.3679656

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title = "Parallel density matrix propagation in spin dynamics simulations",

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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AB - 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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U2 - 10.1063/1.3679656

DO - 10.1063/1.3679656

M3 - مقالة

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VL - 136

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 4

M1 - 044108

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Parallel density matrix propagation in spin dynamics simulations

Abstract

All Science Journal Classification (ASJC) codes

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