Symmetry-projected wave functions in quantum Monte Carlo calculations

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dc.citation.firstpage125129en_US
dc.citation.issueNumber12en_US
dc.citation.journalTitlePhysical Review Ben_US
dc.citation.volumeNumber89en_US
dc.contributor.authorShi, Haoen_US
dc.contributor.authorJiménez-Hoyos, Carlos A.en_US
dc.contributor.authorRodríguez-Guzmán, R.en_US
dc.contributor.authorScuseria, Gustavo E.en_US
dc.contributor.authorZhang, Shiweien_US
dc.date.accessioned2016-01-29T20:03:39Z
dc.date.available2016-01-29T20:03:39Z
dc.date.issued2014en_US
dc.description.abstractWe consider symmetry-projected Hartree-Fock trial wave functions in constrained-path Monte Carlo (CPMC) calculations. Previous CPMC calculations have mostly employed Hartree-Fock (HF) trial wave functions, restricted or unrestricted. The symmetry-projected HF approach results in a hierarchy of wave functions with increasing quality: the more symmetries that are broken and restored in a self-consistent manner, the higher the quality of the trial wave function. This hierarchy is approximately maintained in CPMC calculations: the accuracy in the energy increases and the statistical variance decreases when further symmetries are broken and restored. Significant improvement is achieved in CPMC with the best symmetry-projected trial wave functions over those from simple HF. We analyze and quantify the behavior using the two-dimensional repulsive Hubbard model as an example. In the sign-problem-free region, where CPMC can be made exact but a constraint is deliberately imposed here, spin-projected wave functions remove the constraint bias. Away from half filling, spatial symmetry restoration in addition to that of the spin leads to highly accurate results from CPMC. Since the computational cost of symmetry-projected HF trial wave functions in CPMC can be made to scale algebraically with system size, this provides a potentially general approach for accurate calculations in many-fermion systems.en_US
dc.identifier.citationShi, Hao, Jiménez-Hoyos, Carlos A., Rodríguez-Guzmán, R., et al.. "Symmetry-projected wave functions in quantum Monte Carlo calculations." <i>Physical Review B,</i> 89, no. 12 (2014) American Physical Society: 125129. http://dx.doi.org/10.1103/PhysRevB.89.125129.
dc.identifier.doihttp://dx.doi.org/10.1103/PhysRevB.89.125129en_US
dc.identifier.urihttps://hdl.handle.net/1911/88276
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.titleSymmetry-projected wave functions in quantum Monte Carlo calculationsen_US
dc.typeJournal articleen_US
dc.type.dcmiTexten_US
dc.type.publicationpublisher versionen_US
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