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dc.contributor.authorYe, Hongzhou
dc.contributor.authorVan Voorhis, Troy
dc.date.accessioned2020-10-23T16:06:27Z
dc.date.available2020-10-23T16:06:27Z
dc.date.issued2019-10
dc.date.submitted2019-08
dc.identifier.issn1948-7185
dc.identifier.urihttps://hdl.handle.net/1721.1/128160
dc.description.abstractRecent developments in quantum embedding have offered an attractive approach to describing electron correlation in molecules. However, previous methods such as density matrix embedding theory (DMET) require rigid partitioning of the system into fragments, which creates significant ambiguity for molecules. Bootstrap embedding (BE) is more flexible because it allows overlapping fragments, but when done on an orbital-by-orbital basis, BE introduces ambiguity in defining the connectivity of the orbitals. In this Letter, we present an atom-based fragment definition that significantly augments BE’s performance in molecules. The resulting method, which we term atom-based BE, is very effective at recovering valence electron correlation in moderate-sized bases and delivers near-chemical-accuracy results using extrapolation. We anticipate atom-based BE may lead to a low-scaling and highly accurate approach to electron correlation in large molecules.en_US
dc.description.sponsorshipNSF (Grant CHE-1464804)en_US
dc.publisherAmerican Chemical Society (ACS)en_US
dc.relation.isversionofhttps://pubs.acs.org/doi/10.1021/acs.jpclett.9b02479en_US
dc.rightsArticle is made available in accordance with the publisher's policy and may be subject to US copyright law. Please refer to the publisher's site for terms of use.en_US
dc.sourceProf. Van Voorhisen_US
dc.titleAtom-Based Bootstrap Embedding For Moleculesen_US
dc.typeArticleen_US
dc.identifier.citationYe, Hongzhou and Troy Van Voorhis. "Atom-Based Bootstrap Embedding For Molecules." Journal of Physical Chemistry Letters 10, 20 (October 2019): 6368–6374 © 2019 American Chemical Societyen_US
dc.contributor.departmentMassachusetts Institute of Technology. Department of Chemistryen_US
dc.relation.journalJournal of Physical Chemistry Lettersen_US
dc.eprint.versionAuthor's final manuscripten_US
dc.type.urihttp://purl.org/eprint/type/JournalArticleen_US
eprint.statushttp://purl.org/eprint/status/PeerRevieweden_US
dspace.date.submission2020-10-09T00:23:34Z
mit.journal.volume10en_US
mit.journal.issue20en_US
mit.licensePUBLISHER_POLICY


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