Towards bulk based preconditioning for quantum dotcomputations

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This article describes how to accelerate the convergence of Preconditioned Conjugate Gradient (PCG) type eigensolvers for the computation of several states around the band gap of colloidal quantum dots. Our new approach uses the Hamiltonian from the bulk materials constituent for the quantum dot to design an efficient preconditioner for the folded spectrum PCG method. The technique described shows promising results when applied to CdSe quantum dot model problems. We show a decrease in the number of iteration steps by at least a factor of 4 compared to the previously used diagonal preconditioner.

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Dongarra, Jack; Langou, Julien; Tomov, Stanimire; Channing,Andrew; Marques, Osni; Vomel, Christof et al. May 25, 2006.

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Description

This article describes how to accelerate the convergence of Preconditioned Conjugate Gradient (PCG) type eigensolvers for the computation of several states around the band gap of colloidal quantum dots. Our new approach uses the Hamiltonian from the bulk materials constituent for the quantum dot to design an efficient preconditioner for the folded spectrum PCG method. The technique described shows promising results when applied to CdSe quantum dot model problems. We show a decrease in the number of iteration steps by at least a factor of 4 compared to the previously used diagonal preconditioner.

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  • HPCNano SC05, Seattle, WA, Nov 14-18,2005

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  • Report No.: LBNL--61559
  • Grant Number: DE-AC02-05CH11231
  • Office of Scientific & Technical Information Report Number: 918930
  • Archival Resource Key: ark:/67531/metadc889419

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Office of Scientific & Technical Information Technical Reports

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  • May 25, 2006

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  • Sept. 22, 2016, 2:13 a.m.

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Dongarra, Jack; Langou, Julien; Tomov, Stanimire; Channing,Andrew; Marques, Osni; Vomel, Christof et al. Towards bulk based preconditioning for quantum dotcomputations, article, May 25, 2006; (digital.library.unt.edu/ark:/67531/metadc889419/: accessed November 19, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.