Nano Science and Technology Institute
Nanotech 2008 Vol. 1
Nanotech 2008 Vol. 1
Nanotechnology 2008: Materials, Fabrication, Particles, and Characterization - Technical Proceedings of the 2008 NSTI Nanotechnology Conference and Trade Show, Volume 1
Chapter 1: Carbon Nano Structures & Applications

Linear scaling techniques for first-principle calculations of large nanowire devices

Authors:D. Zhang, E. Polizzi
Affilation:University of Massachusetts, FR
Pages:12 - 15
Keywords:first-principle calculations, ab-initio, DFT/Kohn-Sham, carbon nanotube, FEM, electron density, electronic structure calculation, mode approach, contour integration
Abstract:This paper aims to provide a sound basis to face the challenges in large scale atomistic simulations for applications ranging from material sciences and chemistry to nanoelectronics and bio-nanotechnology. In nanoelectronics, large scale ’ab-initio’ simulations could signi cantly enhance our understanding of nanoscale physics and engineering related issues of materials and transistor devices. At large scale (scale of a transistor), rst-principle atomistic simulations of devices are in need of appropriate ef cient modeling strategies and innovative numerical algorithms. To achieve these goals, first-principle continuum-based modeling and calculations are performed using efficient real-space mesh techniques within the density functional theory and non-equilibrium Green’s function formalism.
Linear scaling techniques for first-principle calculations of large nanowire devicesView PDF of paper
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