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Playing with Response

By Sonia Coriani


Response theory is a powerful and versatile theoretical framework for determining\ud molecular properties and spectra by probing the response to weak (external or\ud internal) electromagnetic fields. It provides efficient computational formulas for both\ud linear and nonlinear response properties, thus describing a plethora of effects. Rooted\ud on recent theoretical developments within the coupled-cluster ansatz and density\ud functional theory, in particular the so-called “damped” formulation of response\ud theory, I will present results for both “traditional” and new “perspective”\ud spectroscopies related to the absorption of light by the sample in presence of\ud external1,2 or internal magnetic fields,3 in the highly energetic x-ray frequency\ud region,4,5 and for photo-ionisation6 and photodetachment processes. 7\ud REFERENCES\ud 1. F. Santoro, R. Improta, T. Fahleson, J. Kauczor, P. Norman, and S. Coriani, J.\ud Phys. Chem. Lett. 5 (2014) 1806\ud 2. J. Cukras, J. Kauczor, P. Norman, A. Rizzo, G. Rikken, and S. Coriani, in\ud preparation.\ud 3. J. Vaara, A. Rizzo, J. Kauczor, P. Norman, and S. Coriani, J. Chem. Phys. 140\ud (2014) 134103\ud 4. J. Kauczor, P. Norman, O. Christiansen, and S. Coriani, J. Chem. Phys. 139\ud (2013) 211102\ud 5. T Fransson, S. Coriani, O. Christiansen, and P. Norman J. Chem. Phys. 138\ud (2013) 124311\ud 6. N. H. List, S. Coriani, J. Kongsted, and O. Christiansen, submitted to J. Chem.\ud Phys.\ud 7. J. Cukras, P. Decleva, and S. Coriani. J. Chem. Phys., under revision\ud 8. J. Cukras, S. Coriani, P. Decleva, O. Christiansen, and P. Norman J. Chem. Phys.\ud 139 (2013) 09410

Topics: Response Theory, Spectroscopy
Publisher: Aarhus University
Year: 2014
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