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Journal of Chemical Physics / Volume 135 / Issue 23 / ARTICLES / Condensed Phase Dynamics, Structure, and Thermodynamics: Spectroscopy, Reactions, and Relaxation

J. Chem. Phys. 135, 234508 (2011); http://dx.doi.org/10.1063/1.3668083 (13 pages)

Theory of quantum energy transfer in spin chains: Superexchange and ballistic motion

Claire X. Yu1, Lian-Ao Wu2, and Dvira Segal1

1Chemical Physics Group, Department of Chemistry and Center for Quantum Information and Quantum Control, University of Toronto, 80 St. George Street, Toronto, Ontario M5S 3H6, Canada
2Department of Theoretical Physics and History of Science, The Basque Country University (EHU/UPV), 48080 Bilbao, Spain and IKERBASQUE, Basque Foundation for Science, 48011 Bilbao, Spain

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(Received 21 July 2011; accepted 21 November 2011; published online 19 December 2011)

Quantum energy transfer in a chain of two-level (spin) units, connected at its ends to two thermal reservoirs, is analyzed in two limits: (i) in the off-resonance regime, when the characteristic subsystem excitation energy gaps are larger than the reservoirs frequencies, or the baths temperatures are low and (ii) in the resonance regime, when the chain excitation gaps match populated bath modes. In the latter case, the model is studied using a master equation approach, showing that the dynamics is ballistic for the particular chain model explored. In the former case, we analytically study the system dynamics utilizing the recently developed Energy-Transfer Born-Oppenheimer formalism [L.-A. Wu and D. Segal, Phys. Rev. E 83, 051114 (2011)]10.1103/PhysRevE.83.051114, demonstrating that energy transfers across the chain in a superexchange (bridge assisted tunneling) mechanism, with the energy current decreasing exponentially with distance. This behavior is insensitive to the chain details. Since at low temperatures the excitation spectrum of molecular systems can be truncated to resemble a spin chain model, we argue that the superexchange behavior obtained here should be observed in widespread systems satisfying the off-resonance condition.

© 2011 American Institute of Physics

Article Outline

  1. INTRODUCTION
  2. MODEL
  3. OFF-RESONANCE REGIME: ENERGY-TRANSFER BORN-OPPENHEIMER SCHEME
    1. Method
    2. Analytic results
    3. Numerical simulations
  4. RESONANCE TRANSPORT: MASTER EQUATION FORMALISM
    1. Method
    2. Numerical simulations
  5. CONCLUSIONS

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KEYWORDS and PACS

Keywords

ballistic transport, energy gap, master equation, quantum theory, spin polarised transport, superexchange interactions

PACS

ARTICLE DATA

Digital Object Identifier
http://dx.doi.org/10.1063/1.3668083

PUBLICATION DATA

ISSN

0021-9606 (print)  
1089-7690 (online)

Publisher

$abstract.society.value is a Member of CrossRef American Institute of Physics

For access to fully linked references, you need to log in.
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