The GW space-time method for the self-energy of large systems

M.M. Rieger; H.N. Rojas; R.W. Godby; L. Steinbeck; I.D. White

doi:10.1016/S0010-4655(98)00174-X

The GW space-time method for the self-energy of large systems

M.M. Rieger, H.N. Rojas, R.W. Godby, L. Steinbeck, I.D. White

Physics

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

Abstract

We present a detailed account of the GW space-time method. The method increases the size of systems whose electronic structure can be studied with a computational implementation of Hedin's GW approximation. At the heart of the method is a representation of the Green function G and the screened Coulomb interaction W in the real-space and imaginary-time domain, which allows a more efficient computation of the self-energy approximation Sigma = iGW. For intermediate steps we freely change between representations in real and reciprocal space on the one hand, and imaginary time and imaginary energy on the other, using fast Fourier transforms. The power of the method is demonstrated using the example of Si with artificially increased unit cell sizes. (C) 1999 Elsevier Science B.V.

Original language	English
Pages (from-to)	211-228
Number of pages	18
Journal	Computer Physics Communications
Volume	117
Issue number	3
DOIs	https://doi.org/10.1016/S0010-4655(98)00174-X
Publication status	Published - Mar 1999

Bibliographical note

Keywords

electronic structure
quasiparticle energies
self-energy calculations
GW approximation
PARTICLE BAND-STRUCTURE
AB-INITIO CALCULATIONS
QUASI-PARTICLE
SURFACE-STATES
INVERSE-PHOTOEMISSION
ELECTRON
SEMICONDUCTORS
INSULATORS
SILICON
APPROXIMATION

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10.1016/S0010-4655(98)00174-X

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Cite this

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title = "The GW space-time method for the self-energy of large systems",

abstract = "We present a detailed account of the GW space-time method. The method increases the size of systems whose electronic structure can be studied with a computational implementation of Hedin's GW approximation. At the heart of the method is a representation of the Green function G and the screened Coulomb interaction W in the real-space and imaginary-time domain, which allows a more efficient computation of the self-energy approximation Sigma = iGW. For intermediate steps we freely change between representations in real and reciprocal space on the one hand, and imaginary time and imaginary energy on the other, using fast Fourier transforms. The power of the method is demonstrated using the example of Si with artificially increased unit cell sizes. (C) 1999 Elsevier Science B.V.",

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author = "M.M. Rieger and H.N. Rojas and R.W. Godby and L. Steinbeck and I.D. White",

note = "{\textcopyright} 1999 Elsevier. Published in Computer Physics Communications and uploaded in accordance with the publisher's self archiving policy.",

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AU - Rieger, M.M.

AU - Rojas, H.N.

AU - Godby, R.W.

AU - Steinbeck, L.

AU - White, I.D.

PY - 1999/3

Y1 - 1999/3

N2 - We present a detailed account of the GW space-time method. The method increases the size of systems whose electronic structure can be studied with a computational implementation of Hedin's GW approximation. At the heart of the method is a representation of the Green function G and the screened Coulomb interaction W in the real-space and imaginary-time domain, which allows a more efficient computation of the self-energy approximation Sigma = iGW. For intermediate steps we freely change between representations in real and reciprocal space on the one hand, and imaginary time and imaginary energy on the other, using fast Fourier transforms. The power of the method is demonstrated using the example of Si with artificially increased unit cell sizes. (C) 1999 Elsevier Science B.V.

AB - We present a detailed account of the GW space-time method. The method increases the size of systems whose electronic structure can be studied with a computational implementation of Hedin's GW approximation. At the heart of the method is a representation of the Green function G and the screened Coulomb interaction W in the real-space and imaginary-time domain, which allows a more efficient computation of the self-energy approximation Sigma = iGW. For intermediate steps we freely change between representations in real and reciprocal space on the one hand, and imaginary time and imaginary energy on the other, using fast Fourier transforms. The power of the method is demonstrated using the example of Si with artificially increased unit cell sizes. (C) 1999 Elsevier Science B.V.

KW - electronic structure

KW - quasiparticle energies

KW - self-energy calculations

KW - GW approximation

KW - PARTICLE BAND-STRUCTURE

KW - AB-INITIO CALCULATIONS

KW - QUASI-PARTICLE

KW - SURFACE-STATES

KW - INVERSE-PHOTOEMISSION

KW - ELECTRON

KW - SEMICONDUCTORS

KW - INSULATORS

KW - SILICON

KW - APPROXIMATION

U2 - 10.1016/S0010-4655(98)00174-X

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