Zhang D., Polizzi E.
University of Massachusetts, FR
Keywords: ab-initio, carbon nanotube, contour integration, DFT/Kohn-Sham, electron density, electronic structure calculation, FEM, first-principle calculations, mode approach
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.
Journal: TechConnect Briefs
Volume: 1, Nanotechnology 2008: Materials, Fabrication, Particles, and Characterization – Technical Proceedings of the 2008 NSTI Nanotechnology Conference and Trade Show, Volume 1
Published: June 1, 2008
Pages: 12 - 15
Industry sector: Advanced Materials & Manufacturing
Topic: Carbon Nano Structures & Devices
ISBN: 978-1-4200-8503-7