作者
Luke J Edwards, Ilya Kuprov
发表日期
2012/1/28
期刊
The Journal of chemical physics
卷号
136
期号
4
页码范围
044108
出版商
AIP Publishing
简介
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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