title: Dynamics of a Holstein polaron with off-diagonal coupling.
abstract: Dynamics 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 D(2) 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.
authors.affiliation: School of Materials Science and Engineering, Nanyang Technological University, Singapore 639798. yzhao@ntu.edu.sg
authors.forename: Yang
authors.initials: Y
authors.lastname: Zhao
authors.forename: Bin
authors.initials: B
authors.lastname: Luo
authors.forename: Yuyu
authors.initials: Y
authors.lastname: Zhang
authors.forename: Jun
authors.initials: J
authors.lastname: Ye