The use of bulk states to accelerate the band edge statecalculation of a semiconductor quantum dot

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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.

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Vomel, Christof; Tomov, Stanimire Z.; Wang, Lin-Wang; Marques,Osni A. & Dongarra, Jack J. May 10, 2006.

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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.

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  • Journal Name: Journal of Computational Physics; Journal Volume: 223; Journal Issue: 2; Related Information: Journal Publication Date: 05/2007

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  • Report No.: LBNL--60147
  • Grant Number: DE-AC02-05CH11231
  • Office of Scientific & Technical Information Report Number: 927244
  • Archival Resource Key: ark:/67531/metadc893387

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  • May 10, 2006

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  • Sept. 27, 2016, 1:39 a.m.

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  • Sept. 30, 2016, 12:59 p.m.

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Vomel, Christof; Tomov, Stanimire Z.; Wang, Lin-Wang; Marques,Osni A. & Dongarra, Jack J. The use of bulk states to accelerate the band edge statecalculation of a semiconductor quantum dot, article, May 10, 2006; Berkeley, California. (digital.library.unt.edu/ark:/67531/metadc893387/: accessed August 19, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.