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• W2043134859 abstract "Decoherence effects induced by conical intersecting potential energy surfaces are studied employing the correlation-based von Neumann (CvN) entropy which provides a measure of the complexity of the underlying wavefunction. As a prototypical example, the S0 → S2 excitation in pyrazine is investigated. The 24-dimensional wavepacket dynamics calculations presented utilize the multi-layer extension of the multi-configurational time-dependent Hartree (MCTDH) approach. An efficient numerical scheme is introduced which facilitates CvN entropy constrained wavepacket propagation within the multi-layer MCTDH approach. In unconstrained multi-layer MCTDH calculations, the CvN-entropy is found to provide a valuable analytical tool for studying the decoherence phenomena present. Investigating the CvN entropy after the S0 → S2 excitation as a function of time, a clear separation of time scales is obtained. It can be related to the different dynamical phenomena present: the initial transfer from the upper (S2) to the lower (S1) adiabatic electronic states rapidly generates vast amounts of CvN-entropy, while the subsequent motion on the anharmonic lower adiabatic potential energy surface only yields a slow increase of the CvN-entropy. Employing CvN-entropy constrained calculations, the sensitivity of the autocorrelation function, the absorption spectrum, and the diabatic electronic population dynamics to complexity constraints is analyzed in detail." @default.
• W2043134859 created "2016-06-24" @default.
• W2043134859 creator A5027199392 @default.
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• W2043134859 date "2012-07-20" @default.
• W2043134859 modified "2023-10-04" @default.
• W2043134859 title "Decoherence induced by conical intersections: Complexity constrained quantum dynamics of photoexcited pyrazine" @default.
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• W2043134859 doi "https://doi.org/10.1063/1.4733676" @default.
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