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dc.contributor.authorChen, Lipengen
dc.contributor.authorZhao, Yangen
dc.identifier.citationChen, L., & Zhao, Y. (2017). Finite temperature dynamics of a Holstein polaron: The thermo-field dynamics approach. The Journal of Chemical Physics, 147(21), 214102-. doi:10.1063/1.5000823en
dc.description.abstractCombining the multiple Davydov D2 Ansatz with the method of thermo-field dynamics, we study finite temperature dynamics of a Holstein polaron on a lattice. It has been demonstrated, using the hierarchy equations of motion method as a benchmark, that our approach provides an efficient, robust description of finite temperature dynamics of the Holstein polaron in the simultaneous presence of diagonal and off-diagonal exciton-phonon coupling. The method of thermo-field dynamics handles temperature effects in the Hilbert space with key numerical advantages over other treatments of finite-temperature dynamics based on quantum master equations in the Liouville space or wave function propagation with Monte Carlo importance sampling. While for weak to moderate diagonal coupling temperature increases inhibit polaron mobility, it is found that off-diagonal coupling induces phonon-assisted transport that dominates at high temperatures. Results on the mean square displacements show that band-like transport features dominate the diagonal coupling cases, and there exists a crossover from band-like to hopping transport with increasing temperature when including off-diagonal coupling. As a proof of concept, our theory provides a unified treatment of coherent and incoherent transport in molecular crystals and is applicable to any temperature.en
dc.description.sponsorshipNRF (Natl Research Foundation, S’pore)en
dc.description.sponsorshipMOE (Min. of Education, S’pore)en
dc.format.extent14 p.en
dc.relation.ispartofseriesThe Journal of Chemical Physicsen
dc.rights© 2017 AIP Publishing. All rights reserved. This paper was published in The Journal of Chemical Physics and is made available with permission of AIP Publishing.en
dc.subjectHilbert Spaceen
dc.titleFinite temperature dynamics of a Holstein polaron : the thermo-field dynamics approachen
dc.typeJournal Articleen
dc.contributor.schoolSchool of Materials Science & Engineeringen
dc.description.versionPublished versionen
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