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

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: http://hdl.handle.net/11368/2833603
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