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Barrier crossing to the small Holstein polaron regime


Hamm, P; Tsironis, G P (2008). Barrier crossing to the small Holstein polaron regime. Physical Review B, 78(9):092301.

Abstract

We investigate the dimensionality effects of the Holstein polaron from the fully quantum regime, where the crossover between large and small polaron solutions is known to be continuous in all dimensions, into the limit described by the semiclassical discrete nonlinear Schrodinger (DNLS) equation, where the crossover is continuous in one dimension (1D) but discontinuous in higher dimensions. We use exact numerics on one hand and a two variable parametrization of the Toyozawa ansatz on the other in order to probe the crossover region in all parameter regimes. We find that a barrier appears also in 1D separating the two types of solutions, seemingly in contradiction to the common paradigm for the DNLS according to which the crossover is barrier-free. We quantify the polaron behavior in the crossover region as a function of the exciton overlap and find that the barrier remains small in 1D and tunneling through it is not rate-limiting.

Abstract

We investigate the dimensionality effects of the Holstein polaron from the fully quantum regime, where the crossover between large and small polaron solutions is known to be continuous in all dimensions, into the limit described by the semiclassical discrete nonlinear Schrodinger (DNLS) equation, where the crossover is continuous in one dimension (1D) but discontinuous in higher dimensions. We use exact numerics on one hand and a two variable parametrization of the Toyozawa ansatz on the other in order to probe the crossover region in all parameter regimes. We find that a barrier appears also in 1D separating the two types of solutions, seemingly in contradiction to the common paradigm for the DNLS according to which the crossover is barrier-free. We quantify the polaron behavior in the crossover region as a function of the exciton overlap and find that the barrier remains small in 1D and tunneling through it is not rate-limiting.

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Additional indexing

Item Type:Journal Article, refereed, original work
Communities & Collections:07 Faculty of Science > Department of Chemistry
Dewey Decimal Classification:540 Chemistry
Language:English
Date:September 2008
Deposited On:14 Jan 2009 16:06
Last Modified:18 Feb 2018 10:08
Publisher:American Physical Society
ISSN:1098-0121
OA Status:Green
Publisher DOI:https://doi.org/10.1103/PhysRevB.78.092301

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