Parallel implementation of time-dependent density functional theory

W. Russell Burdick; Yousef Saad; Leeor Kronik; Igor Vasiliev; Manish Jain; James R. Chelikowsky

doi:10.1016/S0010-4655(03)00413-2

Parallel implementation of time-dependent density functional theory

W. Russell Burdick, Yousef Saad, Leeor Kronik, Igor Vasiliev, Manish Jain, James R. Chelikowsky

Computer Science and Engineering

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

33 Scopus citations

Abstract

We present a massively parallel implementation of time-dependent density functional theory in real space, aimed at computing optical absorption spectra of realistic systems with hundreds of atoms from first principles. We provide details of the formalism and discuss its implementation, optimization, and efficient parallelization, as well as remaining limitations, in detail. The capabilities of the code are illustrated by calculations of optical properties of hydrogenated silicon quantum dots.

Original language	English (US)
Pages (from-to)	22-42
Number of pages	21
Journal	Computer Physics Communications
Volume	156
Issue number	1
DOIs	https://doi.org/10.1016/S0010-4655(03)00413-2
State	Published - Dec 1 2003

Bibliographical note

Funding Information:
We thank Zhongze Li for his help in parallelizing an early version of the coupling matrix construction code, and Yu Liang for his assistance in adapting the Incomplete Cholesky factorization preconditioning for use in this work. LK acknowledges the generous support of the Estelle Funk Foundation and the Delta Career Development Chair. We acknowledge support for this work by the National Science Foundation (under Grant ITR 0082094) and the Minnesota Supercomputing Institute.

Funding Information:
Work supported by NSF grant NSF/ITR-0082094 and by the Minnesota Supercomputing Institute.

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10.1016/S0010-4655(03)00413-2

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abstract = "We present a massively parallel implementation of time-dependent density functional theory in real space, aimed at computing optical absorption spectra of realistic systems with hundreds of atoms from first principles. We provide details of the formalism and discuss its implementation, optimization, and efficient parallelization, as well as remaining limitations, in detail. The capabilities of the code are illustrated by calculations of optical properties of hydrogenated silicon quantum dots.",

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AU - Saad, Yousef

AU - Kronik, Leeor

AU - Vasiliev, Igor

AU - Jain, Manish

AU - Chelikowsky, James R.

N1 - Funding Information: We thank Zhongze Li for his help in parallelizing an early version of the coupling matrix construction code, and Yu Liang for his assistance in adapting the Incomplete Cholesky factorization preconditioning for use in this work. LK acknowledges the generous support of the Estelle Funk Foundation and the Delta Career Development Chair. We acknowledge support for this work by the National Science Foundation (under Grant ITR 0082094) and the Minnesota Supercomputing Institute. Funding Information: Work supported by NSF grant NSF/ITR-0082094 and by the Minnesota Supercomputing Institute.

PY - 2003/12/1

Y1 - 2003/12/1

N2 - We present a massively parallel implementation of time-dependent density functional theory in real space, aimed at computing optical absorption spectra of realistic systems with hundreds of atoms from first principles. We provide details of the formalism and discuss its implementation, optimization, and efficient parallelization, as well as remaining limitations, in detail. The capabilities of the code are illustrated by calculations of optical properties of hydrogenated silicon quantum dots.

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Parallel implementation of time-dependent density functional theory

Abstract

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