Please use this identifier to cite or link to this item: https://hdl.handle.net/10356/81316
Title: Finite temperature dynamics of a Holstein polaron : the thermo-field dynamics approach
Authors: Chen, Lipeng
Zhao, Yang
Keywords: DRNTU::Engineering::Materials
Density-matrix
Hilbert Space
Issue Date: 2017
Source: Chen, 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:10.1063/1.5000823
Series/Report no.: The Journal of Chemical Physics
Abstract: Combining 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.
URI: https://hdl.handle.net/10356/81316
http://hdl.handle.net/10220/47482
ISSN: 0021-9606
DOI: 10.1063/1.5000823
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.
Fulltext Permission: open
Fulltext Availability: With Fulltext
Appears in Collections:MSE Journal Articles

Files in This Item:
File Description SizeFormat 
Finite temperature dynamics of a Holstein polaron_ The thermo-field dynamics approach.pdf7.36 MBAdobe PDFThumbnail
View/Open

SCOPUSTM   
Citations

12
Updated on Jul 13, 2020

PublonsTM
Citations

16
Updated on Nov 27, 2020

Page view(s)

98
Updated on Dec 4, 2020

Download(s) 50

30
Updated on Dec 4, 2020

Google ScholarTM

Check

Altmetric


Plumx

Items in DR-NTU are protected by copyright, with all rights reserved, unless otherwise indicated.