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.
Bibliographical noteFunding Information:
This work was supported in part by the National Science Foundation under DMR-0551195 and the US Department of Energy under DE-FG02-06ER15760 and DE-FG02-06ER46286. Calculations were performed at the Texas Advanced Computing Center (TACC), Minnesota Supercomputing Institute (MSI) and National Energy Research Scientific Computing Center (NERSC).
- Density functional theory
- Silicon quantum dots