Algorithms for the evolution of electronic properties in nanocrystals

James R. Chelikowsky, Murilo L. Tiago, Yousef Saad, Yunkai Zhou

Research output: Contribution to journalArticlepeer-review

4 Scopus citations

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 languageEnglish (US)
Pages (from-to)1-5
Number of pages5
JournalComputer Physics Communications
Volume177
Issue number1-2 SPEC. ISS.
DOIs
StatePublished - 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

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