Response theory is a powerful and versatile theoretical framework for determining
molecular properties and spectra by probing the response to weak (external or
internal) electromagnetic fields. It provides efficient computational formulas for both
linear and nonlinear response properties, thus describing a plethora of effects. Rooted
on recent theoretical developments within the coupled-cluster ansatz and density
functional theory, in particular the so-called “damped” formulation of response
theory, I will present results for both “traditional” and new “perspective”
spectroscopies related to the absorption of light by the sample in presence of
external1,2 or internal magnetic fields,3 in the highly energetic x-ray frequency
region,4,5 and for photo-ionisation6 and photodetachment processes. 7
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2. J. Cukras, J. Kauczor, P. Norman, A. Rizzo, G. Rikken, and S. Coriani, in
preparation.
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(2014) 134103
4. J. Kauczor, P. Norman, O. Christiansen, and S. Coriani, J. Chem. Phys. 139
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6. N. H. List, S. Coriani, J. Kongsted, and O. Christiansen, submitted to J. Chem.
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7. J. Cukras, P. Decleva, and S. Coriani. J. Chem. Phys., under revision
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139 (2013) 094103
