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  • Knippenberg, Stefan, et al. (författare)
  • Benchmarking Post-Hartree-Fock Methods To Describe the Nonlinear Optical Properties of Polymethines : An Investigation of the Accuracy of Algebraic Diagrammatic Construction (ADC) Approaches
  • 2016
  • Ingår i: Journal of Chemical Theory and Computation. - : American Chemical Society. - 1549-9618 .- 1549-9626. ; 12:11, s. 5465-5476
  • Tidskriftsartikel (refereegranskat)abstract
    • Third-order nonlinear optical (NLO) properties of polymethine dyes have been widely studied for applications such as all-optical switching. However, the limited accuracy of the current computational methodologies has prevented a comprehensive understanding of the nature of the lowest excited states and their influence on the molecular optical and NLO properties. Here, attention is paid to the lowest excited-state energies and their energetic ratio, as these characteristics impact the figure-of-merit for all-optical switching. For a series of model polymethines, we compare several algebraic diagrammatic construction (ADC) schemes for the polarization propagator with approximate second-order coupled cluster (CC2) theory, the widely used INDO/MRDCI approach and the symmetry adapted cluster configuration interaction (SAC-CI) algorithm incorporating singles and doubles linked excitation operators (SAC-CI SD-R). We focus in particular on the ground-to-excited state transition dipole moments and the corresponding state dipole moments, since these quantities are found to be of utmost importance for an effective description of the third-order polarizability gamma and two-photon absorption spectra. A sum-overstates expression has been used, which is, found to quickly converge. While ADC(3/2) has been found to be the most appropriate method to calculate these properties, CC2 performs poorly.
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Knippenberg, Stefan (1)
Dreuw, Andreas (1)
Bredas, Jean-Luc (1)
Gieseking, Rebecca L ... (1)
Rehn, Dirk (1)
Mukhopadhyay, Sukrit (1)
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