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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...
Autores principales: | , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
American Chemical
Society
2020
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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. |
format | Online Article Text |
id | pubmed-7590981 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2020 |
publisher | American Chemical
Society |
record_format | MEDLINE/PubMed |
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 |
work_keys_str_mv | AT smigaszymon unveilingthephysicsbehindhybridfunctionals AT constantinluciana unveilingthephysicsbehindhybridfunctionals |