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dc.contributor.authorHarsha, Gaurav
Henderson, Thomas M.
Scuseria, Gustavo E.
dc.date.accessioned 2020-10-28T14:14:25Z
dc.date.available 2020-10-28T14:14:25Z
dc.date.issued 2020
dc.identifier.citation Harsha, Gaurav, Henderson, Thomas M. and Scuseria, Gustavo E.. "Wave function methods for canonical ensemble thermal averages in correlated many-fermion systems." The Journal of Chemical Physics, 153, (2020) AIP: https://doi.org/10.1063/5.0022702.
dc.identifier.urihttps://hdl.handle.net/1911/109455
dc.description.abstract We present a wave function representation for the canonical ensemble thermal density matrix by projecting the thermofield double state against the desired number of particles. The resulting canonical thermal state obeys an imaginary-time evolution equation. Starting with the mean-field approximation, where the canonical thermal state becomes an antisymmetrized geminal power (AGP) wave function, we explore two different schemes to add correlation: by number-projecting a correlated grand-canonical thermal state and by adding correlation to the number-projected mean-field state. As benchmark examples, we use number-projected configuration interaction and an AGP-based perturbation theory to study the hydrogen molecule in a minimal basis and the six-site Hubbard model.
dc.language.iso eng
dc.publisher AIP
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 Wave function methods for canonical ensemble thermal averages in correlated many-fermion systems
dc.type Journal article
dc.citation.journalTitle The Journal of Chemical Physics
dc.citation.volumeNumber 153
dc.type.dcmi Text
dc.identifier.doihttps://doi.org/10.1063/5.0022702
dc.type.publication publisher version
dc.citation.articleNumber 124115


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