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Title: The use of bulk states to accelerate the band edge state calculation of a semiconductor quantum dot

Abstract

We present a new technique to accelerate the convergence of the folded spectrum method in empirical pseudopotential band edge state calculations for colloidal quantum dots. We use bulk band states of the materials constituent of the quantum dot to construct initial vectors and a preconditioner. We apply these to accelerate the convergence of the folded spectrum method for the interior states at the top of the valence and the bottom of the conduction band. For large CdSe quantum dots, the number of iteration steps until convergence decreases by about a factor of 4 compared to previous calculations.

Authors:
 [1];  [2];  [3];  [4];  [5]
  1. Computational Research Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720 (United States). E-mail: voemel@eecs.berkeley.edu
  2. Computer Science Department, University of Tennessee, Knoxville, TN 37996-3450 (United States). E-mail: tomov@cs.utk.edu
  3. Computational Research Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720 (United States). E-mail: LWWang@lbl.gov
  4. Computational Research Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720 (United States). E-mail: OAMarques@lbl.gov
  5. Computer Science Department, University of Tennessee, Knoxville, TN 37996-3450 (United States). E-mail: dongarra@cs.utk.edu
Publication Date:
OSTI Identifier:
20991577
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Computational Physics; Journal Volume: 223; Journal Issue: 2; Other Information: DOI: 10.1016/j.jcp.2006.10.005; PII: S0021-9991(06)00473-6; Copyright (c) 2006 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; CADMIUM SELENIDES; CONVERGENCE; ELECTRONIC STRUCTURE; QUANTUM DOTS; SEMICONDUCTOR MATERIALS; SPECTRA; VECTORS

Citation Formats

Voemel, Christof, Tomov, Stanimire Z., Wang, Lin-Wang, Marques, Osni A., and Dongarra, Jack J.. The use of bulk states to accelerate the band edge state calculation of a semiconductor quantum dot. United States: N. p., 2007. Web. doi:10.1016/j.jcp.2006.10.005.
Voemel, Christof, Tomov, Stanimire Z., Wang, Lin-Wang, Marques, Osni A., & Dongarra, Jack J.. The use of bulk states to accelerate the band edge state calculation of a semiconductor quantum dot. United States. doi:10.1016/j.jcp.2006.10.005.
Voemel, Christof, Tomov, Stanimire Z., Wang, Lin-Wang, Marques, Osni A., and Dongarra, Jack J.. Tue . "The use of bulk states to accelerate the band edge state calculation of a semiconductor quantum dot". United States. doi:10.1016/j.jcp.2006.10.005.
@article{osti_20991577,
title = {The use of bulk states to accelerate the band edge state calculation of a semiconductor quantum dot},
author = {Voemel, Christof and Tomov, Stanimire Z. and Wang, Lin-Wang and Marques, Osni A. and Dongarra, Jack J.},
abstractNote = {We present a new technique to accelerate the convergence of the folded spectrum method in empirical pseudopotential band edge state calculations for colloidal quantum dots. We use bulk band states of the materials constituent of the quantum dot to construct initial vectors and a preconditioner. We apply these to accelerate the convergence of the folded spectrum method for the interior states at the top of the valence and the bottom of the conduction band. For large CdSe quantum dots, the number of iteration steps until convergence decreases by about a factor of 4 compared to previous calculations.},
doi = {10.1016/j.jcp.2006.10.005},
journal = {Journal of Computational Physics},
number = 2,
volume = 223,
place = {United States},
year = {Tue May 01 00:00:00 EDT 2007},
month = {Tue May 01 00:00:00 EDT 2007}
}