Authors: D. Zhang, E. Polizzi
Affilation: University of Massachusetts, France
Pages: 12 - 15
Keywords: first-principle calculations, ab-initio, DFT/Kohn-Sham, carbon nanotube, FEM, electron density, electronic structure calculation, mode approach, contour integration
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.