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  Efficient tool to calculate two-dimensional optical spectra for photoactive molecular complexes

Duan, H.-G., Dijkstra, A., Nalbach, P., & Thorwart, M. (2015). Efficient tool to calculate two-dimensional optical spectra for photoactive molecular complexes. Physical Review E, 92(4): 042708. doi:10.1103/PhysRevE.92.042708.

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Item Permalink: http://hdl.handle.net/11858/00-001M-0000-0029-05DD-5 Version Permalink: http://hdl.handle.net/11858/00-001M-0000-0029-0743-F
Genre: Journal Article

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PhysRevE.92.042708.pdf (Publisher version), 1017KB
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PhysRevE.92.042708.pdf
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http://dx.doi.org/10.1103/PhysRevE.92.042708 (Publisher version)
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Locator:
http://arxiv.org/abs/1506.08368 (Preprint)
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 Creators:
Duan, Hong-Guang1, 2, Author              
Dijkstra, Arend1, Author              
Nalbach, Peter2, 3, Author
Thorwart, Michael2, 3, Author
Affiliations:
1Miller Group, Atomically Resolved Dynamics Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society, ou_1938288              
2I. Institut für Theoretische Physik, Universität Hamburg, Jungiusstraße 9, 20355 Hamburg, Germany, ou_persistent22              
3The Hamburg Centre for Ultrafast Imaging, Luruper Chaussee 149, 22761 Hamburg, Germany, ou_persistent22              

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Free keywords: PACS numbers: 87.80.Dj, 03.65.Yz, 03.65.Ud, 03.65.Ta
 Abstract: We combine the coherent modified Redfield theory (CMRT) with the equation of motion-phase matching approach (PMA) to calculate two-dimensional photon-echo spectra for photoactive molecular complexes with an intermediate strength of the coupling to their environment. Both techniques are highly efficient, yet they involve approximations at different levels. By explicitly comparing with the numerically exact quasiadiabatic path integral approach, we show for the Fenna-Matthews-Olson complex that the CMRT describes the decay rates in the population dynamics well, but final stationary populations and the oscillation frequencies differ slightly. In addition, we use the combined CMRT+PMA to calculate two-dimensional photon-echo spectra for a simple dimer model. We find excellent agreement with the exact path integral calculations at short waiting times where the dynamics is still coherent. For long waiting times, differences occur due to different final stationary states, specifically for strong system-bath coupling. For weak to intermediate system-bath couplings, which is most important for natural photosynthetic complexes, the combined CMRT+PMA gives reasonable results with acceptable computational efforts.

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Language(s): eng - English
 Dates: 2015-06-252015-10-132015-10
 Publication Status: Published in print
 Pages: 9
 Publishing info: -
 Table of Contents: -
 Rev. Method: Peer
 Identifiers: DOI: 10.1103/PhysRevE.92.042708
arXiv: 1506.08368
 Degree: -

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Title: Physical Review E
  Other : Phys. Rev. E
Source Genre: Journal
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Publ. Info: Melville, NY : American Physical Society
Pages: - Volume / Issue: 92 (4) Sequence Number: 042708 Start / End Page: - Identifier: ISSN: 1539-3755
CoNE: /journals/resource/954925225012