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• W158778506 abstract "The rapid progress in nanofabrication technologies has led to the emergence of new classes of nano-devices, in which the quantum nature of charge carriers dominates the device properties and performance. The need for atomistic-level modeling is particularly clear in studies of quantum dots. Quantum dots are solid-state structures capable of trapping charge carriers so that their wave functions become fully spatially localized, and their energy spectra consist of well-separated, discrete levels. Existing nanofabrication techniques make it possible to manufacture quantum dots in a variety of types and sizes [1]. Among them, semiconductor quantum dots grown by self-assembly (SADs), trapping electrons as well as holes, are of particular importance in quantum optics, since they can be used as detectors of infrared radiation [2], optical memories [3], single photon sources [4]. Arrays of quantum-mechanically coupled SADs can also be used as optically active regions in high-efficiency, room-temperature lasers [5]. The main goal of this paper is to present new capabilities that have been added to codes. We are transitioning to having in OMEN a single code that will include the functionality of the well-established NEMO 3-D code for strain and electronic structure computations, and a new capability to solve the challenging 3D quantum transport problem, and be designed to run efficiently on large systems like Ranger, the first NSF Track 2 system at TACC. We believe that OMEN will be one of the premier simulation tools for the design and analysis of realistically-sized nanoelectronic devices, and therefore to make it a valid tool for the Network for Computational Nanotechnology (NCN) community. These recent advances include algorithmic refinements, performance analysis to identify the best computational strategies, porting to state of the art HPC architectures, including the Ranger system, the BlueGene, the Cray XT3 and a Woodcrest Linux cluster. One important consequence of these recent enhancements is the ability to run 3D quantum transport computations on Ranger. 3D quantum transport for realistic devices is a very challenging computational problem, and represents a new capability for which resources of the scale of Ranger are essential. We present initial results for the transport problem on Ranger. We also present results for the electronic structure computations based on both the NEMO 3-D code, and the new implementation in OMEN. From an algorithmic point of view, a key challenge is the extraction of interior, degenerate eigenvectors at this scale. These calculations have been carried out on up to 8K cores on the BlueGene and the Cray XT3, and have been tested on several Teragrid systems. We also present initial scaling results for the electronic structure computations on Ranger. The rest of the paper is structured as follows. In section 2 we review the physical model underlying OMEN and NEMO 3-D; in section 3, we describe the approach used for the parallelization of the computations. In section 4, we briefly describe the algorithms implemented in the packages. Section 5 has the performance results, including benchmark results for 3D transport up to 16K cores, and up to 8K cores in the electronic structure phase." @default.
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• W158778506 date "2008-01-01" @default.
• W158778506 modified "2023-09-27" @default.
• W158778506 title "A Nano-electronics Simulator for Petascale Computing: From NEMO to OMEN" @default.
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