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Coarse-grained tight-binding models

Liu, Tian Xiang ; Mao, Li ; Pistol, Mats Erik LU and Pryor, Craig (2022) In Journal of Physics Condensed Matter 34(12).
Abstract

Calculating the electronic structure of systems involving very different length scales presents a challenge. Empirical atomistic descriptions such as pseudopotentials or tight-binding models allow one to calculate the effects of atomic placements, but the computational burden increases rapidly with the size of the system, limiting the ability to treat weakly bound extended electronic states. Here we propose a new method to connect atomistic and quasi-continuous models, thus speeding up tight-binding calculations for large systems. We divide a structure into blocks consisting of several unit cells which we diagonalize individually. We then construct a tight-binding Hamiltonian for the full structure using a truncated basis for the... (More)

Calculating the electronic structure of systems involving very different length scales presents a challenge. Empirical atomistic descriptions such as pseudopotentials or tight-binding models allow one to calculate the effects of atomic placements, but the computational burden increases rapidly with the size of the system, limiting the ability to treat weakly bound extended electronic states. Here we propose a new method to connect atomistic and quasi-continuous models, thus speeding up tight-binding calculations for large systems. We divide a structure into blocks consisting of several unit cells which we diagonalize individually. We then construct a tight-binding Hamiltonian for the full structure using a truncated basis for the blocks, ignoring states having large energy eigenvalues and retaining states with energies close to the band edge energies. A numerical test using a GaAs/AlAs quantum well shows the computation time can be decreased to less than 5% of the full calculation with errors of less than 1%. We give data for the trade-offs between computing time and loss of accuracy. We also tested calculations of the density of states for a GaAs/AlAs quantum well and find a ten times speedup without much loss in accuracy.

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Please use this url to cite or link to this publication:
author
; ; and
organization
publishing date
type
Contribution to journal
publication status
published
subject
keywords
coarse-grained, semiconductors, tight-binding models
in
Journal of Physics Condensed Matter
volume
34
issue
12
article number
125901
publisher
IOP Publishing
external identifiers
  • pmid:34920442
  • scopus:85123392319
ISSN
0953-8984
DOI
10.1088/1361-648X/ac443f
language
English
LU publication?
yes
additional info
Publisher Copyright: © 2022 The Author(s). Published by IOP Publishing Ltd.
id
f1b9a891-37d0-4088-941a-115633b231f1
date added to LUP
2022-02-15 16:53:52
date last changed
2024-09-19 19:55:25
@article{f1b9a891-37d0-4088-941a-115633b231f1,
  abstract     = {{<p>Calculating the electronic structure of systems involving very different length scales presents a challenge. Empirical atomistic descriptions such as pseudopotentials or tight-binding models allow one to calculate the effects of atomic placements, but the computational burden increases rapidly with the size of the system, limiting the ability to treat weakly bound extended electronic states. Here we propose a new method to connect atomistic and quasi-continuous models, thus speeding up tight-binding calculations for large systems. We divide a structure into blocks consisting of several unit cells which we diagonalize individually. We then construct a tight-binding Hamiltonian for the full structure using a truncated basis for the blocks, ignoring states having large energy eigenvalues and retaining states with energies close to the band edge energies. A numerical test using a GaAs/AlAs quantum well shows the computation time can be decreased to less than 5% of the full calculation with errors of less than 1%. We give data for the trade-offs between computing time and loss of accuracy. We also tested calculations of the density of states for a GaAs/AlAs quantum well and find a ten times speedup without much loss in accuracy. </p>}},
  author       = {{Liu, Tian Xiang and Mao, Li and Pistol, Mats Erik and Pryor, Craig}},
  issn         = {{0953-8984}},
  keywords     = {{coarse-grained; semiconductors; tight-binding models}},
  language     = {{eng}},
  month        = {{03}},
  number       = {{12}},
  publisher    = {{IOP Publishing}},
  series       = {{Journal of Physics Condensed Matter}},
  title        = {{Coarse-grained tight-binding models}},
  url          = {{http://dx.doi.org/10.1088/1361-648X/ac443f}},
  doi          = {{10.1088/1361-648X/ac443f}},
  volume       = {{34}},
  year         = {{2022}},
}