Response theory constitutes 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 optical 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, aka complex polarization propagator, we present results for both “traditional” and new “perspective” spectroscopies related to the absorption of light by the sample in presence 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. J. Cukras, P. Decleva, and S. Coriani. J. Chem. Phys., under revision 7. J. Cukras, S. Coriani, P. Decleva, O. Christiansen, and P. Norman J. Chem. Phys. 139 (2013) 094103
Response methods for light-matter interactions: old and new spectroscopies and challenging effects
CORIANI, Sonia
2014-01-01
Abstract
Response theory constitutes 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 optical 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, aka complex polarization propagator, we present results for both “traditional” and new “perspective” spectroscopies related to the absorption of light by the sample in presence 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. J. Cukras, P. Decleva, and S. Coriani. J. Chem. Phys., under revision 7. J. Cukras, S. Coriani, P. Decleva, O. Christiansen, and P. Norman J. Chem. Phys. 139 (2013) 094103I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
