Abstract
Through the time evolution of the wavefunction, dynamics simulations provide insight into the system under investigation. Often, it can be beneficial to consider partially integrated quantities such as electronic populations or coordinate expectation values to map out the dynamics. However, if we are interested in comparing simulations to experiment, it can be necessary to calculate the experimental observable from the dynamics simulations to allow for a direct comparison between theory and experiment.
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Kuhlman, T.S. (2013). Time-Resolved Photoelectron Spectra. In: The Non-Ergodic Nature of Internal Conversion. Springer Theses. Springer, Heidelberg. https://doi.org/10.1007/978-3-319-00386-3_5
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DOI: https://doi.org/10.1007/978-3-319-00386-3_5
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