dc.contributor.authorZhao, Yang
dc.contributor.authorLuo, Bin
dc.contributor.authorZhang, Yuyu
dc.contributor.authorYe, Jun
dc.identifier.citationZhao, Y., Luo, B., Zhang, Y., & Ye, J. (2012). Dynamics of a Holstein polaron with off-diagonal coupling. The Journal of Chemical Physics, 137(8).en_US
dc.description.abstractDynamics of a one-dimensional Holstein polaron with off-diagonal exciton-phonon coupling is studied by employing the Dirac-Frenkel time-dependent variational principle. The trial state used is the Davydov D2 Ansatz with two sets of variational parameters, one for each constituting particle in the linearly coupled exciton-phonon system. Validity of the approach is carefully checked by quantifying how faithfully the trial state follows the Schrödinger equation. A close examination of variational outputs reveals fine details of polaron dynamics and intricacies of dynamic exciton-phonon correlations. In the absence of diagonal coupling, the change in the polaron effective mass hinges on the sign of the transfer integral due to the antisymmetric nature of the off-diagonal coupling. The role of the off-diagonal coupling switches from being an agent of transport at moderate coupling strengths to that of localization at large coupling strengths. Increasing the phonon bandwidth leads to a reduced polaron effective mass at the zone center and an overall lowering of the polaron band.en_US
dc.relation.ispartofseriesThe Journal of Chemical Physicsen_US
dc.rights© 2012 American Institute of Physics. This paper was published in The Journal of Chemical Physics and is made available as an electronic reprint (preprint) with permission of American Institute of Physics. The paper can be found at the following official DOI: [http://dx.doi.org/10.1063/1.4748140]. 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_US
dc.titleDynamics of a Holstein polaron with off-diagonal couplingen_US
dc.typeJournal Article
dc.contributor.schoolSchool of Materials Science and Engineeringen_US
dc.description.versionPublished versionen_US

Files in this item


This item appears in the following Collection(s)

Show simple item record