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Unveiling the Physics Behind Hybrid Functionals

[Image: see text] We show that accurate exchange–correlation hybrid functionals give very physically optimized effective-correlation potentials, capable of correctly describing the quantum oscillations of atoms and molecules. Based on this analysis and on understanding the error cancellation between...

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Detalles Bibliográficos
Autores principales: Śmiga, Szymon, Constantin, Lucian A.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2020
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7590981/
https://www.ncbi.nlm.nih.gov/pubmed/32551627
http://dx.doi.org/10.1021/acs.jpca.0c04156
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author Śmiga, Szymon
Constantin, Lucian A.
author_facet Śmiga, Szymon
Constantin, Lucian A.
author_sort Śmiga, Szymon
collection PubMed
description [Image: see text] We show that accurate exchange–correlation hybrid functionals give very physically optimized effective-correlation potentials, capable of correctly describing the quantum oscillations of atoms and molecules. Based on this analysis and on understanding the error cancellation between semilocal exchange and correlation functionals, we propose a very simple, semilocal correlation potential model compatible with the exact exchange of density functional theory, which performs remarkably well for charge densities and orbital energies.
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spelling pubmed-75909812020-10-28 Unveiling the Physics Behind Hybrid Functionals Śmiga, Szymon Constantin, Lucian A. J Phys Chem A [Image: see text] We show that accurate exchange–correlation hybrid functionals give very physically optimized effective-correlation potentials, capable of correctly describing the quantum oscillations of atoms and molecules. Based on this analysis and on understanding the error cancellation between semilocal exchange and correlation functionals, we propose a very simple, semilocal correlation potential model compatible with the exact exchange of density functional theory, which performs remarkably well for charge densities and orbital energies. American Chemical Society 2020-06-17 2020-07-09 /pmc/articles/PMC7590981/ /pubmed/32551627 http://dx.doi.org/10.1021/acs.jpca.0c04156 Text en This is an open access article published under a Creative Commons Attribution (CC-BY) License (http://pubs.acs.org/page/policy/authorchoice_ccby_termsofuse.html) , which permits unrestricted use, distribution and reproduction in any medium, provided the author and source are cited.
spellingShingle Śmiga, Szymon
Constantin, Lucian A.
Unveiling the Physics Behind Hybrid Functionals
title Unveiling the Physics Behind Hybrid Functionals
title_full Unveiling the Physics Behind Hybrid Functionals
title_fullStr Unveiling the Physics Behind Hybrid Functionals
title_full_unstemmed Unveiling the Physics Behind Hybrid Functionals
title_short Unveiling the Physics Behind Hybrid Functionals
title_sort unveiling the physics behind hybrid functionals
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7590981/
https://www.ncbi.nlm.nih.gov/pubmed/32551627
http://dx.doi.org/10.1021/acs.jpca.0c04156
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