Abstract
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.
Original language | English (US) |
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Pages (from-to) | 1-5 |
Number of pages | 5 |
Journal | Computer Physics Communications |
Volume | 177 |
Issue number | 1-2 SPEC. ISS. |
DOIs | |
State | Published - Jul 2007 |
Bibliographical note
Funding 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).
Keywords
- Density functional theory
- Nanocrystals
- Pseudopotentials
- Silicon quantum dots