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Title: Davydov Ansatz as an efficient tool for the simulation of nonlinear optical response of molecular aggregates
Authors: Chernyak, Vladimir Y.
Zhao, Yang
Gelin, Maxim F.
Sun, Ke-Wei
Keywords: DRNTU::Science::Chemistry::Physical chemistry::Molecular structure and bonding
Issue Date: 2015
Source: Sun, K.-W., Gelin, M. F., Chernyak, V. Y., & Zhao, Y. (2015). Davydov Ansatz as an efficient tool for the simulation of nonlinear optical response of molecular aggregates. Journal of chemical physics, 142, 212448-.
Series/Report no.: Journal of chemical physics
Abstract: We have developed a variational approach to the description of four-wave-mixing signals of molecular aggregates, in which the third-order response functions are evaluated in terms of the Davydov Ansätze. Our theory treats both singly and doubly excited excitonic states, handling the contributions due to stimulated emission, ground state bleach, and excited state absorption. As an illustration, we simulate a series of optical two-dimensional spectra of model J-aggregates. Our approach may become suitable for the computation of femtosecond optical four-wave-mixing signals of molecular aggregates with intermediate-to-strong exciton-phonon and exciton-exciton coupling strengths.
ISSN: 0021-9606
DOI: 10.1063/1.4921575
Rights: © 2015 American Institute of Physics. This is the author created version of a work that has been peer reviewed and accepted for publication by Journal of Chemical Physics, American Institute of Physics. It incorporates referee’s comments but changes resulting from the publishing process, such as copyediting, structural formatting, may not be reflected in this document. The published version is available at: [].
Fulltext Permission: open
Fulltext Availability: With Fulltext
Appears in Collections:MSE Journal Articles

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