An account of recent work on damped response methodologies based on either coupled cluster wave function ansatzes or time-dependent density functional theory to compute x-ray Near-Edge Absorption Fine Structures [1,2,3], photoionization cross-sections [5] as well as other “exotic” response properties of atoms and molecules in resonant and non-resonant frequency regions [3,4,6,7] will be presented. References [1] S. Coriani, O. Christiansen, T. Fransson, P. Norman, Phys. Rev. A 85, 022507 (2012) [2] S. Coriani, T. Fransson, O. Christiansen, P. Norman J. Chem. Theory Comp. 8, 1616 (2012) [3] T. Fransson, S. Coriani, O. Christiansen, P. Norman, J. Chem. Phys., 138, 124311 (2013) [4] J. Kauczor, P. Norman, O. Christiansen, S. Coriani, to be submitted. [5] J. Cukras, S. Coriani, P. Decleva, O. Christiansen, P. Norman, submitted to J. Chem. Phys. [6] J. Cukras, S. Coriani, J. Kauczor, P. Norman, A. Rizzo, to be submitted [7] T. Fahleson, J. Kauczor, P. Norman and S. Coriani. Mol. Phys. (2013), DOI:10.1080/00268976.2013.779394

(Damped) Response Methods for x-ray absorption spectroscopy, photoionization cross sections and other “exotic” molecular spectroscopies

CORIANI, Sonia
2013-01-01

Abstract

An account of recent work on damped response methodologies based on either coupled cluster wave function ansatzes or time-dependent density functional theory to compute x-ray Near-Edge Absorption Fine Structures [1,2,3], photoionization cross-sections [5] as well as other “exotic” response properties of atoms and molecules in resonant and non-resonant frequency regions [3,4,6,7] will be presented. References [1] S. Coriani, O. Christiansen, T. Fransson, P. Norman, Phys. Rev. A 85, 022507 (2012) [2] S. Coriani, T. Fransson, O. Christiansen, P. Norman J. Chem. Theory Comp. 8, 1616 (2012) [3] T. Fransson, S. Coriani, O. Christiansen, P. Norman, J. Chem. Phys., 138, 124311 (2013) [4] J. Kauczor, P. Norman, O. Christiansen, S. Coriani, to be submitted. [5] J. Cukras, S. Coriani, P. Decleva, O. Christiansen, P. Norman, submitted to J. Chem. Phys. [6] J. Cukras, S. Coriani, J. Kauczor, P. Norman, A. Rizzo, to be submitted [7] T. Fahleson, J. Kauczor, P. Norman and S. Coriani. Mol. Phys. (2013), DOI:10.1080/00268976.2013.779394
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11368/2833603
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