Large scale simulations in nanostructures with nemo3-d on linux clusters

The rapid progress in nanofabrication technologies has led to the emergence of new classes of nanodevices, in which the quantum nature of charge carriers dominates the device properties and performance. The device sizes have already reached the level of hundreds down to even tens of nanometers, where the atomistic granularity of constituent materials cannot be neglected. This has led to new challenges in Computational Nanotechnology. The main goal of this paper is to present new capabilities that have been added a simulation code, NEMO3-D to make it one of the premier simulation tools for design and analysis of realistically-sized nanoelectronic devices, and therefore to make it a valid tool for the computational nanotechnology community. Memory requirements for strain and electronic structure calculations are described. Computational performance experiments are conducted on several cluster (Intel Xeon, Apple G4) and shared-memory (IBM Regatta) architectures. The simulation of electronic structure in a 21-million system is demonstrated which corresponds to a complex Hermitian matrix of order 4 x 108.