Parallelization of the nanoscale device simulator nanoMOS-2.0 using a 100 nodes linux cluster

A state of the art linux cluster is used for quantum simulations of nanoscale devices. The simulator, nanoMOS-2.0 was modified to speed up the energy integration by distributing the energy grid over several processors. An 88% speed-up was achieved using the Parallel Matlab Interface (PMI). A detailed scattering model was also implemented using the Parallel Virtual Machine (PVM) toolkit under Matlab. Near-linear scaling was obtained, allowing self-consistent simulations to be performed in a day using 40 processors instead of a predicted 40 days on a single processor machine. The simulator can be accessed through the nanoHUB, (http://www.nanohub.purdue.edu) which uses the network computing platform, PUNCH, which interoperates with the cluster through the Portable Batch System (PBS).