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

Christof Vömel; Stanimire Z. Tomov; Lin Wang Wang; Osni A. Marques; Jack J. Dongarra

doi:10.1016/j.jcp.2006.10.005

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

Christof Vömel, Stanimire Z. Tomov, Lin Wang Wang, Osni A. Marques, Jack J. Dongarra

Research output: Contribution to journal › Article › peer-review

6 Scopus citations

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.

Original language	English
Pages (from-to)	774-782
Number of pages	9
Journal	Journal of Computational Physics
Volume	223
Issue number	2
DOIs	https://doi.org/10.1016/j.jcp.2006.10.005
State	Published - May 1 2007
Externally published	Yes

Keywords

Bulk band
Computational nano-technology
Electronic structure
Preconditioned conjugate gradients
Quantum dots

Access to Document

10.1016/j.jcp.2006.10.005

Cite this

@article{480028181e1747359b5a4dce6fe4c1c0,

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.",

keywords = "Bulk band, Computational nano-technology, Electronic structure, Preconditioned conjugate gradients, Quantum dots",

author = "Christof V{\"o}mel and Tomov, \{Stanimire Z.\} and Wang, \{Lin Wang\} and Marques, \{Osni A.\} and Dongarra, \{Jack J.\}",

year = "2007",

month = may,

day = "1",

doi = "10.1016/j.jcp.2006.10.005",

language = "English",

volume = "223",

pages = "774--782",

journal = "Journal of Computational Physics",

issn = "0021-9991",

publisher = "Elsevier",

number = "2",

}

TY - JOUR

T1 - The use of bulk states to accelerate the band edge state calculation of a semiconductor quantum dot

AU - Vömel, Christof

AU - Tomov, Stanimire Z.

AU - Wang, Lin Wang

AU - Marques, Osni A.

AU - Dongarra, Jack J.

PY - 2007/5/1

Y1 - 2007/5/1

N2 - 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.

AB - 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.

KW - Bulk band

KW - Computational nano-technology

KW - Electronic structure

KW - Preconditioned conjugate gradients

KW - Quantum dots

UR - https://www.scopus.com/pages/publications/33947158698

U2 - 10.1016/j.jcp.2006.10.005

DO - 10.1016/j.jcp.2006.10.005

M3 - Article

AN - SCOPUS:33947158698

SN - 0021-9991

VL - 223

SP - 774

EP - 782

JO - Journal of Computational Physics

JF - Journal of Computational Physics

IS - 2

ER -

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

Abstract

Keywords

Access to Document

Other files and links

Fingerprint

Cite this