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Performance of a Parallel Transport Code for Molecular Electronics Simulations

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.