A Fully Linear Response G(0)W(0) Method That Scales Linearly up to Tens of Thousands of Cores

[Image: see text] We present a G(0)W(0) approach that is based on the evaluation of the linear response of the actions of the G(0) and W(0) operators. In this way we avoid sums over empty one-particle orbitals and do not have to explicitly develop the screened Coulomb interaction W(0) on a dedicated...

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Autor principal: Umari, Paolo
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9169063/
https://www.ncbi.nlm.nih.gov/pubmed/35584057
http://dx.doi.org/10.1021/acs.jpca.2c01328
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author Umari, Paolo
author_facet Umari, Paolo
author_sort Umari, Paolo
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description [Image: see text] We present a G(0)W(0) approach that is based on the evaluation of the linear response of the actions of the G(0) and W(0) operators. In this way we avoid sums over empty one-particle orbitals and do not have to explicitly develop the screened Coulomb interaction W(0) on a dedicated basis. For a given orbital, the self-energy is found by summing terms relative to a set of points in the real-space simulation cell. This permits us to easily control the ratio of the accuracy to the computational cost. A trivial parallelization strategy allows strong linear scaling up to tens of thousands of computing cores.
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spelling pubmed-91690632022-06-07 A Fully Linear Response G(0)W(0) Method That Scales Linearly up to Tens of Thousands of Cores Umari, Paolo J Phys Chem A [Image: see text] We present a G(0)W(0) approach that is based on the evaluation of the linear response of the actions of the G(0) and W(0) operators. In this way we avoid sums over empty one-particle orbitals and do not have to explicitly develop the screened Coulomb interaction W(0) on a dedicated basis. For a given orbital, the self-energy is found by summing terms relative to a set of points in the real-space simulation cell. This permits us to easily control the ratio of the accuracy to the computational cost. A trivial parallelization strategy allows strong linear scaling up to tens of thousands of computing cores. American Chemical Society 2022-05-18 2022-06-02 /pmc/articles/PMC9169063/ /pubmed/35584057 http://dx.doi.org/10.1021/acs.jpca.2c01328 Text en © 2022 The Author. Published by American Chemical Society https://creativecommons.org/licenses/by/4.0/Permits the broadest form of re-use including for commercial purposes, provided that author attribution and integrity are maintained (https://creativecommons.org/licenses/by/4.0/).
spellingShingle Umari, Paolo
A Fully Linear Response G(0)W(0) Method That Scales Linearly up to Tens of Thousands of Cores
title A Fully Linear Response G(0)W(0) Method That Scales Linearly up to Tens of Thousands of Cores
title_full A Fully Linear Response G(0)W(0) Method That Scales Linearly up to Tens of Thousands of Cores
title_fullStr A Fully Linear Response G(0)W(0) Method That Scales Linearly up to Tens of Thousands of Cores
title_full_unstemmed A Fully Linear Response G(0)W(0) Method That Scales Linearly up to Tens of Thousands of Cores
title_short A Fully Linear Response G(0)W(0) Method That Scales Linearly up to Tens of Thousands of Cores
title_sort fully linear response g(0)w(0) method that scales linearly up to tens of thousands of cores
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9169063/
https://www.ncbi.nlm.nih.gov/pubmed/35584057
http://dx.doi.org/10.1021/acs.jpca.2c01328
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