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Title: Two-dimensional electronic spectra from the hierarchical equations of motion method : application to model dimers
Authors: Chen, Liping
Zheng, Renhui
Shi, Qiang
Yan, Yijing
Keywords: Liouville equation
Master equation
Perturbation theory
Spectral line breadth
Two-dimensional spectra
Issue Date: 14-Jan-2010
Citation: Journal of chemical physics, v. 132, iss. 2, 024505, 2010
Abstract: We extend our previous study of absorption line shapes of molecular aggregates using the Liouville space hierarchical equations of motion (HEOM) method [ L. P. Chen, R. H. Zheng, Q. Shi, and Y. J. Yan, J. Chem. Phys. 131, 094502 (2009) ] to calculate third order optical response functions and two-dimensional electronic spectra of model dimers. As in our previous work, we have focused on the applicability of several approximate methods related to the HEOM method. We show that while the second order perturbative quantum master equations are generally inaccurate in describing the peak shapes and solvation dynamics, they can give reasonable peak amplitude evolution even in the intermediate coupling regime. The stochastic Liouville equation results in good peak shapes, but does not properly describe the excited state dynamics due to the lack of detailed balance. A modified version of the high temperature approximation to the HEOM gives the best agreement with the exact result. © 2010 American Institute of Physics.
Rights: Journal of Chemical Physics © copyright 2010 American Institute of Physics. The Journal's web site is located at
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