Playing with Response

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 REFERENCES 1. F. Santoro, R. Improta, T. Fahleson, J. Kauczor, P. Norman, and S. Coriani, J. Phys. Chem. Lett. 5 (2014) 1806 2. J. Cukras, J. Kauczor, P. Norman, A. Rizzo, G. Rikken, and S. Coriani, in preparation. 3. J. Vaara, A. Rizzo, J. Kauczor, P. Norman, and S. Coriani, J. Chem. Phys. 140 (2014) 134103 4. J. Kauczor, P. Norman, O. Christiansen, and S. Coriani, J. Chem. Phys. 139 (2013) 211102 5. T Fransson, S. Coriani, O. Christiansen, and P. Norman J. Chem. Phys. 138 (2013) 124311 6. N. H. List, S. Coriani, J. Kongsted, and O. Christiansen, submitted to J. Chem. Phys. 7. J. Cukras, P. Decleva, and S. Coriani. J. Chem. Phys., under revision 8. J. Cukras, S. Coriani, P. Decleva, O. Christiansen, and P. Norman J. Chem. Phys. 139 (2013) 094103