First-principles calculation of correlated electron materials based on Gutzwiller wave function beyond Gutzwiller approximation

dc.contributor.author Ye, Zhuo
dc.contributor.author Yao, Yong-Xin
dc.contributor.author Zhao, Xin
dc.contributor.author Wang, Cai-Zhuang
dc.contributor.author Ho, Kai-Ming
dc.contributor.department Ames Laboratory
dc.contributor.department Physics and Astronomy
dc.date 2019-08-16T20:33:07.000
dc.date.accessioned 2020-06-29T23:22:01Z
dc.date.available 2020-06-29T23:22:01Z
dc.date.embargo 2020-05-08
dc.date.issued 2019-05-08
dc.description.abstract <p>We propose an approach that is under the framework of Gutzwiller wave function but goes beyond the commonly adopted Gutzwiller approximation to improve the accuracy and flexibility in treating the correlation effects. Detailed formalism is described for a dimer which is straightforwardly generalized later to more complicated periodic bulk systems. The accuracy of the approach is demonstrated by evaluating the potential energy curves of spin-singlet N2 dimer, spin-triplet O2 dimer, and 1D hydrogen chain. The computational workload of the approach can be easily handled by efficient parallel computing.</p>
dc.identifier archive/lib.dr.iastate.edu/ameslab_manuscripts/292/
dc.identifier.articleid 1292
dc.identifier.contextkey 14777810
dc.identifier.s3bucket isulib-bepress-aws-west
dc.identifier.submissionpath ameslab_manuscripts/292
dc.identifier.uri https://dr.lib.iastate.edu/handle/20.500.12876/7225
dc.language.iso en
dc.relation.ispartofseries IS-J 9939
dc.source.bitstream archive/lib.dr.iastate.edu/ameslab_manuscripts/292/IS_J_9939.pdf|||Fri Jan 14 23:14:32 UTC 2022
dc.source.uri 10.1088/1361-648X/ab2032
dc.subject.disciplines Condensed Matter Physics
dc.subject.keywords correlated electron systems
dc.subject.keywords Gutzwiller wave function
dc.subject.keywords potential energy curve
dc.title First-principles calculation of correlated electron materials based on Gutzwiller wave function beyond Gutzwiller approximation
dc.type article
dc.type.genre article
dspace.entity.type Publication
relation.isOrgUnitOfPublication 25913818-6714-4be5-89a6-f70c8facdf7e
relation.isOrgUnitOfPublication 4a05cd4d-8749-4cff-96b1-32eca381d930
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