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

Playing with Response

CORIANI, Sonia
2014

Abstract

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
File in questo prodotto:
Non ci sono file associati a questo prodotto.

I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.

Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/11368/2838040
 Attenzione

Attenzione! I dati visualizzati non sono stati sottoposti a validazione da parte dell'ateneo

Citazioni
  • ???jsp.display-item.citation.pmc??? ND
  • Scopus ND
  • ???jsp.display-item.citation.isi??? ND
social impact