Self-interaction error overbinds water clusters but cancels in structural energy differences.

<!DOCTYPE html> <html lang="en" class="no-js"> <head> <meta charset="UTF-8"> <meta name="viewport" content="width=device-width, initial-scale=1.0, user-scalable=yes"> <title>Self-interaction error overbinds water clusters but cancels in structural energy differences.</title> <meta id="meta-title" property="citation_title" content="Self-interaction error overbinds water clusters but cancels in structural energy differences."/> <meta id="og-title" property="og:title" content="Self-interaction error overbinds water clusters but cancels in structural energy differences."/> <meta name="twitter:widgets:autoload" content="off"/> <meta name="twitter:dnt" content="on"/> <meta name="twitter:widgets:csp" content="on"/> <meta name="google-site-verification" content="lQbRRf0vgPqMbnbCsgELjAjIIyJjiIWo917M7hBshvI"/> <meta id="meta-abstract" name="citation_abstract" content="We gauge the importance of self-interaction errors in density functional approximations (DFAs) for the case of water clusters. To this end, we used the Fermi-Löwdin orbital self-interaction correction method (FLOSIC) to calculate the binding energy of clusters of up to eight water molecules. Three representative DFAs of the local, generalized gradient, and metageneralized gradient families [i.e., local density approximation (LDA), Perdew-Burke-Ernzerhof (PBE), and strongly constrained and appropriately normed (SCAN)] were used. We find that the overbinding of the water clusters in these approximations is not a density-driven error. We show that, while removing self-interaction error does not alter the energetic ordering of the different water isomers with respect to the uncorrected DFAs, the resulting binding energies are corrected toward accurate reference values from higher-level calculations. In particular, self-interaction-corrected SCAN not only retains the correct energetic ordering for water hexamers but also reduces the mean error in the hexamer binding energies to less than 14 meV/[Formula: see text] from about 42 meV/[Formula: see text] for SCAN. By decomposing the total binding energy into many-body components, we find that large errors in the two-body interaction in SCAN are significantly reduced by self-interaction corrections. Higher-order many-body errors are small in both SCAN and self-interaction-corrected SCAN. These results indicate that orbital-by-orbital removal of self-interaction combined with a proper DFA can lead to improved descriptions of water complexes."/> <meta id="meta-description" name="description" content="Author(s): Sharkas, Kamal; Wagle, Kamal; Santra, Biswajit; Akter, Sharmin; Zope, Rajendra; Baruah, Tunna; Jackson, Koblar; Perdew, John; Peralta, Juan | Abstract: We gauge the importance of self-interaction errors in density functional approximations (DFAs) for the case of water clusters. To this end, we used the Fermi-Löwdin orbital self-interaction correction method (FLOSIC) to calculate the binding energy of clusters of up to eight water molecules. Three representative DFAs of the local, generalized gradient, and metageneralized gradient families [i.e., local density approximation (LDA), Perdew-Burke-Ernzerhof (PBE), and strongly constrained and appropriately normed (SCAN)] were used. We find that the overbinding of the water clusters in these approximations is not a density-driven error. We show that, while removing self-interaction error does not alter the energetic ordering of the different water isomers with respect to the uncorrected DFAs, the resulting binding energies are corrected toward accurate reference values from higher-level calculations. In particular, self-interaction-corrected SCAN not only retains the correct energetic ordering for water hexamers but also reduces the mean error in the hexamer binding energies to less than 14 meV/[Formula: see text] from about 42 meV/[Formula: see text] for SCAN. By decomposing the total binding energy into many-body components, we find that large errors in the two-body interaction in SCAN are significantly reduced by self-interaction corrections. Higher-order many-body errors are small in both SCAN and self-interaction-corrected SCAN. These results indicate that orbital-by-orbital removal of self-interaction combined with a proper DFA can lead to improved descriptions of water complexes."/> <meta id="og-description" name="og:description" content="Author(s): Sharkas, Kamal; Wagle, Kamal; Santra, Biswajit; Akter, Sharmin; Zope, Rajendra; Baruah, Tunna; Jackson, Koblar; Perdew, John; Peralta, Juan | Abstract: We gauge the importance of self-interaction errors in density functional approximations (DFAs) for the case of water clusters. To this end, we used the Fermi-Löwdin orbital self-interaction correction method (FLOSIC) to calculate the binding energy of clusters of up to eight water molecules. Three representative DFAs of the local, generalized gradient, and metageneralized gradient families [i.e., local density approximation (LDA), Perdew-Burke-Ernzerhof (PBE), and strongly constrained and appropriately normed (SCAN)] were used. We find that the overbinding of the water clusters in these approximations is not a density-driven error. We show that, while removing self-interaction error does not alter the energetic ordering of the different water isomers with respect to the uncorrected DFAs, the resulting binding energies are corrected toward accurate reference values from higher-level calculations. In particular, self-interaction-corrected SCAN not only retains the correct energetic ordering for water hexamers but also reduces the mean error in the hexamer binding energies to less than 14 meV/[Formula: see text] from about 42 meV/[Formula: see text] for SCAN. By decomposing the total binding energy into many-body components, we find that large errors in the two-body interaction in SCAN are significantly reduced by self-interaction corrections. Higher-order many-body errors are small in both SCAN and self-interaction-corrected SCAN. These results indicate that orbital-by-orbital removal of self-interaction combined with a proper DFA can lead to improved descriptions of water complexes."/> <meta id="og-image" property="og:image" content="https://escholarship.org/images/escholarship-facebook2.jpg"/> <meta id="og-image-width" property="og:image:width" content="1242"/> <meta id="og-image-height" property="og:image:height" content="1242"/> <meta id="meta-author0" name="citation_author" content="Sharkas, Kamal"/> <meta id="meta-author1" name="citation_author" content="Wagle, Kamal"/> <meta id="meta-author2" name="citation_author" content="Santra, Biswajit"/> <meta id="meta-author3" name="citation_author" content="Akter, Sharmin"/> <meta id="meta-author4" name="citation_author" content="Zope, Rajendra"/> <meta id="meta-author5" name="citation_author" content="Baruah, Tunna"/> <meta id="meta-author6" name="citation_author" content="Jackson, Koblar"/> <meta id="meta-author7" name="citation_author" content="Perdew, John"/> <meta id="meta-author8" name="citation_author" content="Peralta, Juan"/> <meta id="meta-publication_date" name="citation_publication_date" content="2020-05-26"/> <meta id="meta-doi" name="citation_doi" content="10.1073/pnas.1921258117"/> <meta id="meta-journal_title" name="citation_journal_title" content="Proceedings of the National Academy of Sciences"/> <meta id="meta-volume" name="citation_volume" content="117"/> <meta id="meta-issue" name="citation_issue" content="21"/> <meta id="meta-online_date" name="citation_online_date" content="2025-02-28"/> <meta id="meta-pdf_url" name="citation_pdf_url" content="https://escholarship.org/content/qt5s17g197/qt5s17g197.pdf?t=sseap3"/> <link rel="canonical" href="https://escholarship.org/uc/item/5s17g197"/> <link rel="stylesheet" href="/css/main-fa87d2fbdbef47d2.css"> <link rel="resource" type="application/l10n" href="/node_modules/pdfjs-embed2/dist/locale/locale.properties"> <noscript><style> .jsonly { display: none } </style></noscript>   <script type="text/plain" data-type="application/javascript" data-name="matomo"> var _paq = window._paq = window._paq || []; 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</li><li><a href="/search/?q=author%3AWagle%2C%20Kamal">Wagle, Kamal</a>; </li><li><a href="/search/?q=author%3ASantra%2C%20Biswajit">Santra, Biswajit</a>; </li><li><a href="/search/?q=author%3AAkter%2C%20Sharmin">Akter, Sharmin</a>; </li><li><a href="/search/?q=author%3AZope%2C%20Rajendra">Zope, Rajendra</a>; </li><li><a href="/search/?q=author%3ABaruah%2C%20Tunna">Baruah, Tunna</a>; </li><li><a href="/search/?q=author%3AJackson%2C%20Koblar">Jackson, Koblar</a>; </li><li><a href="/search/?q=author%3APerdew%2C%20John">Perdew, John</a>; </li><li class="c-authorlist__end"><a href="/search/?q=author%3APeralta%2C%20Juan">Peralta, Juan</a> </li><li><a class="c-authorlist__list-more-link">et al.</a></li></ul></div><div class="c-pubinfo"><h2 class="c-pubinfo__location-heading">Published Web Location</h2><a href="https://doi.org/10.1073/pnas.1921258117" class="c-pubinfo__link">https://doi.org/10.1073/pnas.1921258117</a></div><div class="c-tabs"><div class="c-tabs__tabs"><button class="c-tabs__button-more" aria-label="Show all tabs">...</button><button class="c-tabs__button--active">Main Content</button><button class="c-tabs__button">Metrics</button><button class="c-tabs__button">Author & Article Info</button></div><div class="c-tabs__content"><div class="c-tabcontent"><a name="article_abstract"></a><details class="c-togglecontent" open=""><summary>Abstract</summary><div class="c-clientmarkup"><p>We gauge the importance of self-interaction errors in density functional approximations (DFAs) for the case of water clusters. To this end, we used the Fermi-Löwdin orbital self-interaction correction method (FLOSIC) to calculate the binding energy of clusters of up to eight water molecules. Three representative DFAs of the local, generalized gradient, and metageneralized gradient families [i.e., local density approximation (LDA), Perdew-Burke-Ernzerhof (PBE), and strongly constrained and appropriately normed (SCAN)] were used. We find that the overbinding of the water clusters in these approximations is not a density-driven error. We show that, while removing self-interaction error does not alter the energetic ordering of the different water isomers with respect to the uncorrected DFAs, the resulting binding energies are corrected toward accurate reference values from higher-level calculations. In particular, self-interaction-corrected SCAN not only retains the correct energetic ordering for water hexamers but also reduces the mean error in the hexamer binding energies to less than 14 meV/[Formula: see text] from about 42 meV/[Formula: see text] for SCAN. By decomposing the total binding energy into many-body components, we find that large errors in the two-body interaction in SCAN are significantly reduced by self-interaction corrections. Higher-order many-body errors are small in both SCAN and self-interaction-corrected SCAN. These results indicate that orbital-by-orbital removal of self-interaction combined with a proper DFA can lead to improved descriptions of water complexes.</p></div><p class="o-well-colored">Many UC-authored scholarly publications are freely available on this site because of the UC's <a href="https://osc.universityofcalifornia.edu/open-access-at-uc/open-access-policy/">open access policies</a>. <a href="https://help.escholarship.org/support/tickets/new">Let us know how this access is important for you.</a></p></details><details class="c-togglecontent" open=""><a name="article_main"></a><summary>Main Content</summary><div class="c-pdfview"><button class="c-pdfview__button-download">Download PDF to View</button><button class="c-pdfview__button-view">View Larger</button></div><div class="c-pdfview__accessibility">For improved accessibility of PDF content, <a href="/content/qt5s17g197/qt5s17g197.pdf?t=sseap3">download the file</a> to your device.</div><div class="c-pdfview__viewer"><div 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Self-interaction error overbinds water clusters but cancels in structural energy differences.