Performance of a Parallel Transport Code for Molecular Electronics Simulations
Ribbens, Calvin J.
Di Ventra, Massimiliano
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We describe the sequential and parallel performance of a nonlinear transport simulation code. This code is used by researchers at Virginia Tech to investigate phenomena underlying the emerging eld of molecular electronics. The computational requirements of the code are summarized, and an initial distributed-memory parallel implementation of the code is evaluated. We conclude with several suggestions for improving the parallel performance and scalability of the code.