Nanotech 2010

Novel first-principle simulations of 3D atomistic structure

D. Zhang, E. Polizzi
University of Massachusetts, US

Keywords: carbon nanotube, first principle, electron density calculation, density functional theory


Modeling approaches in computational electronics have become increasingly driven by the need of more fundamental and comprehensive understanding of the nanoscale physics of system only through knowledge of the constituent atoms. First principle calculation, which is often based on density functional theory, is employed for performing electronic structure calculation. In this simulation, we investigate the relevance of mode decomposition techniques for solving the schrodinger-type equation within a real space mesh framework in order to address the high numerical cost for computing the electron density of large scale atomistic nanowire devices. In addition, it is shown how the mode decomposition can be of benefit to two distinct highly efficient numerical procedure for computing the electron density (1) the CMB strategy and (II) the FEAST algorithm.
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