Algorithms for the evolution of electronic properties in nanocrystals

James R. Chelikowsky; Murilo L. Tiago; Yousef Saad; Yunkai Zhou

doi:10.1016/j.cpc.2007.02.072

Algorithms for the evolution of electronic properties in nanocrystals

James R. Chelikowsky
, Murilo L. Tiago
, Yousef Saad
, Yunkai Zhou

Computer Science and Engineering

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

8 Scopus citations

Abstract

We illustrate recent progress in developing algorithms for solving the Kohn-Sham problem. Key ingredients of our algorithm include pseudopotentials implemented on a real space grid and the use of damped-Chebyshev polynomial filtered subspace iteration. This procedure allows one to predict electronic properties for many materials across the nano-regime, i.e. from atoms to nanocrystals of sufficient size to replicate bulk properties. We will illustrate this method for large silicon quantum dots.

Original language	English (US)
Pages (from-to)	1-5
Number of pages	5
Journal	Computer Physics Communications
Volume	177
Issue number	1-2 SPEC. ISS.
DOIs	https://doi.org/10.1016/j.cpc.2007.02.072
State	Published - Jul 2007

Bibliographical note

Funding Information:
This work was supported in part by the National Science Foundation under DMR-0551195 and the US Department of Energy under DE-FG02-06ER15760 and DE-FG02-06ER46286. Calculations were performed at the Texas Advanced Computing Center (TACC), Minnesota Supercomputing Institute (MSI) and National Energy Research Scientific Computing Center (NERSC).

Keywords

Density functional theory
Nanocrystals
Pseudopotentials
Silicon quantum dots

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10.1016/j.cpc.2007.02.072

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title = "Algorithms for the evolution of electronic properties in nanocrystals",

abstract = "We illustrate recent progress in developing algorithms for solving the Kohn-Sham problem. Key ingredients of our algorithm include pseudopotentials implemented on a real space grid and the use of damped-Chebyshev polynomial filtered subspace iteration. This procedure allows one to predict electronic properties for many materials across the nano-regime, i.e. from atoms to nanocrystals of sufficient size to replicate bulk properties. We will illustrate this method for large silicon quantum dots.",

keywords = "Density functional theory, Nanocrystals, Pseudopotentials, Silicon quantum dots",

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doi = "10.1016/j.cpc.2007.02.072",

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AU - Chelikowsky, James R.

AU - Tiago, Murilo L.

AU - Saad, Yousef

AU - Zhou, Yunkai

N1 - Funding Information: This work was supported in part by the National Science Foundation under DMR-0551195 and the US Department of Energy under DE-FG02-06ER15760 and DE-FG02-06ER46286. Calculations were performed at the Texas Advanced Computing Center (TACC), Minnesota Supercomputing Institute (MSI) and National Energy Research Scientific Computing Center (NERSC).

PY - 2007/7

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N2 - We illustrate recent progress in developing algorithms for solving the Kohn-Sham problem. Key ingredients of our algorithm include pseudopotentials implemented on a real space grid and the use of damped-Chebyshev polynomial filtered subspace iteration. This procedure allows one to predict electronic properties for many materials across the nano-regime, i.e. from atoms to nanocrystals of sufficient size to replicate bulk properties. We will illustrate this method for large silicon quantum dots.

AB - We illustrate recent progress in developing algorithms for solving the Kohn-Sham problem. Key ingredients of our algorithm include pseudopotentials implemented on a real space grid and the use of damped-Chebyshev polynomial filtered subspace iteration. This procedure allows one to predict electronic properties for many materials across the nano-regime, i.e. from atoms to nanocrystals of sufficient size to replicate bulk properties. We will illustrate this method for large silicon quantum dots.

KW - Density functional theory

KW - Nanocrystals

KW - Pseudopotentials

KW - Silicon quantum dots

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M3 - Article

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JO - Computer Physics Communications

JF - Computer Physics Communications

IS - 1-2 SPEC. ISS.

ER -

Algorithms for the evolution of electronic properties in nanocrystals

Abstract

Bibliographical note

Keywords

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