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class="c-scholworks"><div class="c-scholworks__main-column"><ul class="c-scholworks__tag-list"><li class="c-scholworks__tag-article">Article</li><li class="c-scholworks__tag-peer">Peer Reviewed</li></ul><div><h3 class="c-scholworks__heading"><a href="/uc/item/5s17g197"><div class="c-clientmarkup">Self-interaction error overbinds water clusters but cancels in structural energy differences.</div></a></h3></div><div class="c-authorlist"><ul class="c-authorlist__list"><li class="c-authorlist__begin"><a href="/search/?q=author%3ASharkas%2C%20Kamal">Sharkas, Kamal</a>; </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></ul></div><div class="c-scholworks__publication"><a href="/uc/ucr_postprints">UC Riverside Previously Published Works</a> (2020)</div><div class="c-scholworks__abstract"><div class="c-clientmarkup">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-L枚wdin 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.</div></div><div class="c-scholworks__media"><ul class="c-medialist"></ul></div></div><div class="c-scholworks__ancillary"><a class="c-scholworks__thumbnail" href="/uc/item/5s17g197"><img src="/cms-assets/f527079b0623ac6273fa3afda965837a6ba6eeedcd1a64a5c8e3acb0816a4458" alt="Cover page: Self-interaction error overbinds water clusters but cancels in structural energy differences."/></a></div></section></section></main></form></div><div><div class="c-toplink"><a href="javascript:window.scrollTo(0, 0)">Top</a></div><footer class="c-footer"><nav class="c-footer__nav"><ul><li><a href="/">Home</a></li><li><a href="/aboutEschol">About eScholarship</a></li><li><a href="/campuses">Campus Sites</a></li><li><a href="/ucoapolicies">UC Open Access Policy</a></li><li><a href="/publishing">eScholarship Publishing</a></li><li><a href="https://www.cdlib.org/about/accessibility.html">Accessibility</a></li><li><a href="/privacypolicy">Privacy Statement</a></li><li><a href="/policies">Site Policies</a></li><li><a href="/terms">Terms of Use</a></li><li><a href="/login"><strong>Admin Login</strong></a></li><li><a href="https://help.escholarship.org"><strong>Help</strong></a></li></ul></nav><div class="c-footer__logo"><a href="/"><img class="c-lazyimage" data-src="/images/logo_footer-eschol.svg" alt="eScholarship, University of California"/></a></div><div class="c-footer__copyright">Powered by the<br/><a href="http://www.cdlib.org">California Digital Library</a><br/>Copyright 漏 2017<br/>The Regents of the University of California</div></footer></div></div></div></div> <script src="/js/vendors~app-bundle-2aefc956e545366a5d4e.js"></script> <script src="/js/app-bundle-3c8ebc2ec05dcc3202fd.js"></script> </body> </html>