Recent advances in synchrotron and free-electron laser sources have led to a renaissance in spectroscopic techniques in the x-ray region. More detailed experimental information can be obtained. New types of experiments are done and/or are envisaged. Theoretical calculations play an important role in the analysis and interpretation of experimental spectra. Advances in theory and data analysis that parallel the advances in experiment are required to retrieve quantitative chemical information.<br/><br/>Coupled cluster (response) approaches are undoubtedly among the most accurate ab initio techniques currently available for molecular properties and spectra, and their applicability to the spectroscopy of core electrons is therefore particularly interesting. Selected results from our work on the extension of Coupled Cluster response theory to compute core-related spectroscopies, like e.g. Near-Edge Absorption Fine Structure, X-ray photoelectron spectroscopy, Resonant inelastic X-ray scattering, will be presented. Particular attention will be paid to excited-state/transient-state developments, relevant in the context of time-resolved/pump-probe experiments involving (soft) X-ray radiation.

Probing local and ultrafast spectroscopies by coupled cluster methods

256th National Meeting (2018)

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