Optimizing sparse sampling for 2D electronic spectroscopy

Journal article

The two-dimensional (2D) vibronic spectroscopy of molecular trimers is studied theoretically. The solution of the time-dependent Schrödinger equation is carried out with the multi-configurational time-dependent Hartree (MCTDH) method which allows for an efficient propagation of the multi-component wave functions. 2D-spectra are calculated for H- and J-type aggregates incorporating one or two vibrational modes for each monomer. In performing calculations for monomer, dimer, and trimer systems, it is documented how the vibronic structure of the 2D-spectrum changes upon aggregation. This is of importance for the characterization of aggregation behavior being influenced by experimental conditions such as temperature or concentration

Authors: Roeding, S; Klimovich, N; Brixner, T

• Publication status: Published
• Peer review status: Peer reviewed
• Publisher: American Institute of Physics
• Journal: The Journal of Chemical Physics
• Volume: 146
• Issue: 8
• Pages: 084201-084201
• Publication date: 2017-02-23
• DOI: 10.1063/1.4976309
• EISSN: 1089-7690
• ISSN: 0021-9606
• Language: English
• Keywords: Sampling (signal processing); Physics; Sample (material); Cresyl violet; Compressed sensing; Data acquisition; Mathematics; Computer vision; Population; Computer science; Algorithm; Fourier transform