Please use this identifier to cite or link to this item: https://hdl.handle.net/10356/99328
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dc.contributor.authorSun, Jinen
dc.contributor.authorDuan, Liweien
dc.contributor.authorZhao, Yangen
dc.date.accessioned2013-07-09T01:09:57Zen
dc.date.accessioned2019-12-06T20:06:01Z-
dc.date.available2013-07-09T01:09:57Zen
dc.date.available2019-12-06T20:06:01Z-
dc.date.copyright2013en
dc.date.issued2013en
dc.identifier.citationSun, J., Duan, L., & Zhao, Y. (2013). Delocalized Davydov D1 Ansatz for the Holstein polaron. Journal of Chemical Physics, 138(17).en
dc.identifier.issn0021-9606en
dc.identifier.urihttps://hdl.handle.net/10356/99328-
dc.description.abstractAn efficient, yet very accurate trial wave function, constructed from projecting the well-known Davydov D1 Ansatz onto momentum eigenstates, is employed to study the ground state properties of the generalized Holstein Hamiltonian with simultaneous diagonal and off-diagonal coupling. Ground-state energies have been obtained with a precision matching that of the computationally much more demanding density-matrix renormalization group method. The delocalized D1 Ansatz lowers the ground-state energies at the Brillouin zone boundary significantly compared with the Toyozawa and Global-Local Ansätze in the weak coupling regime, while considerable improvement is demonstrated to have been achieved over the entire Brillouin zone in the strong coupling regime. Unique solutions are obtained with the delocalized D1 for different initial conditions when the transfer integral is 20 times the phonon frequency at the zone center, implying the absence of any self-trapping discontinuity. The scaled correlation variance is found to fit satisfactorily well with the predictions of the perturbation theories.en
dc.language.isoenen
dc.relation.ispartofseriesJournal of chemical physicsen
dc.rights© 2013 AIP Publishing LLC. This paper was published in Journal of Chemical Physics and is made available as an electronic reprint (preprint) with permission of AIP Publishing LLC. The paper can be found at the following official DOI: [http://dx.doi.org/10.1063/1.4802961]. One print or electronic copy may be made for personal use only. Systematic or multiple reproduction, distribution to multiple locations via electronic or other means, duplication of any material in this paper for a fee or for commercial purposes, or modification of the content of the paper is prohibited and is subject to penalties under law.en
dc.titleDelocalized Davydov D1 Ansatz for the Holstein polaronen
dc.typeJournal Articleen
dc.contributor.schoolSchool of Materials Science & Engineeringen
dc.identifier.doi10.1063/1.4802961en
dc.description.versionPublished versionen
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