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Title: Simulation of optical response functions in molecular junctions

Here, we discuss theoretical approaches to nonlinear optical spectroscopy of molecular junctions. Optical response functions are derived in a form convenient for the implementation of Green function techniques, and their expressions in terms of pseudoparticle nonequilibrium Green functions are proposed. The formulation allows to account for both intramolecular interactions and hybridization of molecular states with those of contacts. Within a generic model and utilizing two-dimensional optical spectroscopy as an example, the methodology is compared with exact simulations and is shown to work where the traditional Liouville space approach fails.
Authors:
ORCiD logo [1] ; ORCiD logo [1]
  1. Univ. of California San Diego, La Jolla, CA (United States)
Publication Date:
Grant/Contract Number:
SC0006422
Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 144; Journal Issue: 24; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Research Org:
Univ. of California, San Diego, CA (United States)
Sponsoring Org:
USDOE
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS
OSTI Identifier:
1467578
Alternate Identifier(s):
OSTI ID: 1259352

Gao, Yi, and Galperin, Michael. Simulation of optical response functions in molecular junctions. United States: N. p., Web. doi:10.1063/1.4954407.
Gao, Yi, & Galperin, Michael. Simulation of optical response functions in molecular junctions. United States. doi:10.1063/1.4954407.
Gao, Yi, and Galperin, Michael. 2016. "Simulation of optical response functions in molecular junctions". United States. doi:10.1063/1.4954407. https://www.osti.gov/servlets/purl/1467578.
@article{osti_1467578,
title = {Simulation of optical response functions in molecular junctions},
author = {Gao, Yi and Galperin, Michael},
abstractNote = {Here, we discuss theoretical approaches to nonlinear optical spectroscopy of molecular junctions. Optical response functions are derived in a form convenient for the implementation of Green function techniques, and their expressions in terms of pseudoparticle nonequilibrium Green functions are proposed. The formulation allows to account for both intramolecular interactions and hybridization of molecular states with those of contacts. Within a generic model and utilizing two-dimensional optical spectroscopy as an example, the methodology is compared with exact simulations and is shown to work where the traditional Liouville space approach fails.},
doi = {10.1063/1.4954407},
journal = {Journal of Chemical Physics},
number = 24,
volume = 144,
place = {United States},
year = {2016},
month = {6}
}