Polynomial similarity transformation theory: A smooth interpolation between coupled cluster doubles and projected BCS applied to the reduced BCS Hamiltonian

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dc.citation.articleNumber125124
dc.citation.issueNumber12en_US
dc.citation.journalTitlePhysical Review Ben_US
dc.citation.volumeNumber93en_US
dc.contributor.authorDegroote, Matthiasen_US
dc.contributor.authorHenderson, Thomas M.en_US
dc.contributor.authorZhao, Jinmoen_US
dc.contributor.authorDukelsky, Jorgeen_US
dc.contributor.authorScuseria, Gustavo E.en_US
dc.date.accessioned2017-05-04T19:43:54Z
dc.date.available2017-05-04T19:43:54Z
dc.date.issued2016en_US
dc.description.abstractWe present a similarity transformation theory based on a polynomial form of a particle-hole pair excitation operator. In the weakly correlated limit, this polynomial becomes an exponential, leading to coupled cluster doubles. In the opposite strongly correlated limit, the polynomial becomes an extended Bessel expansion and yields the projected BCS wave function. In between, we interpolate using a single parameter. The effective Hamiltonian is non-Hermitian and this polynomial similarity transformation theory follows the philosophy of traditional coupled cluster, left projecting the transformed Hamiltonian onto subspaces of the Hilbert space in which the wave function variance is forced to be zero. Similarly, the interpolation parameter is obtained through minimizing the next residual in the projective hierarchy. We rationalize and demonstrate how and why coupled cluster doubles is ill suited to the strongly correlated limit, whereas the Bessel expansion remains well behaved. The model provides accurate wave functions with energy errors that in its best variant are smaller than 1% across all interaction strengths. The numerical cost is polynomial in system size and the theory can be straightforwardly applied to any realistic Hamiltonian.en_US
dc.identifier.citationDegroote, Matthias, Henderson, Thomas M., Zhao, Jinmo, et al.. "Polynomial similarity transformation theory: A smooth interpolation between coupled cluster doubles and projected BCS applied to the reduced BCS Hamiltonian." <i>Physical Review B,</i> 93, no. 12 (2016) American Physical Society: https://doi.org/10.1103/PhysRevB.93.125124.
dc.identifier.doihttps://doi.org/10.1103/PhysRevB.93.125124en_US
dc.identifier.urihttps://hdl.handle.net/1911/94180
dc.language.isoengen_US
dc.publisherAmerican Physical Society
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.
dc.titlePolynomial similarity transformation theory: A smooth interpolation between coupled cluster doubles and projected BCS applied to the reduced BCS Hamiltonianen_US
dc.typeJournal articleen_US
dc.type.dcmiTexten_US
dc.type.publicationpublisher versionen_US
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