Algorithms for the evolution of electronic properties in nanocrystals

We illustrate recent progress in developing algorithms for solving the Kohn-Sham problem. Key ingredients of our algorithm include pseudopotentials implemented on a real space grid and the use of damped-Chebyshev polynomial filtered subspace iteration. This procedure allows one to predict electronic properties for many materials across the nano-regime, i.e., from atoms to nanocrystals of sufficient size to replicate bulk properties. We will illustrate this method for large silicon quantum dots. Key words: Pseudopotentials, nanocrystals, density functional theory, silicon quantum dots

• Type: Journal
• Year: 2007
• Where: CPHYSICS
• Authors: James R. Chelikowsky, Murilo L. Tiago, Yousef Saad, Yunkai Zhou
• Keywords: CPHYSICS 2007, Real Space Grid, Silicon Quantum, Silicon Quantum Dots