This paper describes recent progress in large scale numerical simulations for computational nano-electronics using the NEMO3-D package. NEMO3-D is a parallel analysis tool for nano-electronic devices such as quantum dots. The atomistic model used in NEMO3-D leads to large scale computations in two main phases: strain and electronic structure. This paper focuses primarily on the electronic structure phase of the computations. The eigenvalue problem associated with the Hamiltonian matrix is challenging for a number of reasons: (i) the need for very large scale, 100 million to one billion unknowns (ii) the desired eigenvalues (along with the associated eigenvectors) lie in the interior of the spectrum and (iii) the eigenvalues are often degenerate. New results on the performance and scalability of NEMO3-D are presented, on advanced parallel architectures, including Teragrid resources. Results presented here were obtained with runs on up to 192 processors, for systems with 40 million atoms. We also report on on-going work to incorporate new advanced algorithms into NEMO3-D. We describe how the NEMO3-D code has been linked to the Teragrid through the NanoHub.
Computational Nanotechnology, Eigensolvers, Parallel Computing, NEMO3-D, NanoHub
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