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Title: A variational approach for dissipative quantum transport in a wide parameter space

Recent development of theoretical method for dissipative quantum transport has achieved notable progresses in the weak or strong electron-phonon coupling regime. However, a generalized theory for dissipative quantum transport in a wide parameter space had not been established. In this work, a variational polaron theory for dissipative quantum transport in a wide range of electron-phonon coupling is developed. The optimal polaron transformation is determined by the optimization of the Feynman-Bogoliubov upper bound of free energy. The free energy minimization ends up with an optimal mean-field Hamiltonian and a minimal interaction Hamiltonian. Hence, second-order perturbation can be applied to the transformed system, resulting in an accurate and efficient method for the treatment of dissipative quantum transport with different electron-phonon coupling strength. Numerical benchmark calculation on a single site model coupled to one phonon mode is presented.
Authors:
; ;  [1] ;  [1] ;  [2]
  1. Department of Chemistry, The University of Hong Kong, Pokfluam Road (Hong Kong)
  2. (China)
Publication Date:
OSTI Identifier:
22489561
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 143; Journal Issue: 10; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; 37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ELECTRON-PHONON COUPLING; FREE ENERGY; HAMILTONIANS; INTERACTIONS; MEAN-FIELD THEORY; MINIMIZATION; PERTURBATION THEORY; PHONONS; VARIATIONAL METHODS