Show simple item record

dc.contributor.authorDegroote, Matthias
Henderson, Thomas M.
Zhao, Jinmo
Dukelsky, Jorge
Scuseria, Gustavo E.
dc.date.accessioned 2017-05-04T19:43:54Z
dc.date.available 2017-05-04T19:43:54Z
dc.date.issued 2016
dc.identifier.citation Degroote, 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." Physical Review B, 93, no. 12 (2016) American Physical Society: https://doi.org/10.1103/PhysRevB.93.125124.
dc.identifier.urihttps://hdl.handle.net/1911/94180
dc.description.abstract We 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.
dc.language.iso eng
dc.publisher American Physical Society
dc.rights Article 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.title Polynomial similarity transformation theory: A smooth interpolation between coupled cluster doubles and projected BCS applied to the reduced BCS Hamiltonian
dc.type Journal article
dc.citation.journalTitle Physical Review B
dc.citation.volumeNumber 93
dc.citation.issueNumber 12
dc.type.dcmi Text
dc.identifier.doihttps://doi.org/10.1103/PhysRevB.93.125124
dc.type.publication publisher version
dc.citation.articleNumber 125124


Files in this item

Thumbnail

This item appears in the following Collection(s)

Show simple item record