0000000000497697

AUTHOR

Calogero R. Natoli

showing 4 related works from this author

Multiple scattering theory for non-local and multichannel potentials.

2012

International audience; Methodological advances in multiple scattering theory (MST) in both wave and Green's function versions are reported for the calculation of electronic ground and excited state properties of condensed matter systems with an emphasis on core-level photoemission and absorption spectra. Full-potential MST is reviewed and extended to non-local potentials. Multichannel MST is reformulated in terms of the multichannel density matrix whereby strong electron correlation of atomic multiplet type can be accounted for in both ground and excited states.

Density matrix[PHYS]Physics [physics][ PHYS ] Physics [physics]Absorption spectroscopyElectronic correlationChemistry02 engineering and technologyFunction (mathematics)Electron021001 nanoscience & nanotechnologyCondensed Matter Physics01 natural sciencesKOHN-ROSTOKER METHODABSORPTION-SPECTRAExcited stateQuantum mechanics0103 physical sciencesMultiple scattering theoryGeneral Materials ScienceELECTRONMETALSAtomic physics010306 general physics0210 nano-technologyMultipletJournal of physics. Condensed matter : an Institute of Physics journal
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X-ray absorption spectra at the CaL2,3edge calculated within multichannel multiple scattering theory

2004

We report a theoretical method for x-ray absorption spectroscopy (XAS) in condensed matter which is based on the multichannel multiple scattering theory of Natoli et al. and the eigen-channel $R$-matrix method. While the highly flexible real-space multiple scattering (RSMS) method guarantees a precise description of the single-electron part of the problem, multiplet-like electron correlation effects between the photoelectron and localized electrons can be taken account for in a configuration interaction scheme. For the case where correlation effects are limited to the absorber atom, a technique for the solution of the equations is devised, which requires only little more computation time th…

PhysicsX-ray absorption spectroscopyAbsorption spectroscopyElectronic correlationScatteringAtomElectronScattering theoryConfiguration interactionAtomic physicsCondensed Matter PhysicsElectronic Optical and Magnetic MaterialsPhysical Review B
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Theory of CaL2,3-edge XAS using a novel multichannel multiple-scattering method

2003

A new method for calculating X-ray absorption spectroscopy (XAS) at the L2,3 edges of Ca and transition metals is presented. It is based on the multichannel multiple-scattering theory by Natoli et al. [Phys. Rev. B, (1990), 42, 1944-1968] combined with the eigen-channel R-matrix formalism. Atomic multiplet-like effects, owing to the Coulomb interaction of photoelectrons and the 2p hole, are taken into account through a configuration interaction ansatz for the final-state wavefunction. The various multiplet states lead to a set of channels for the photoelectron wavefunction, which is calculated in multiple-scattering theory. The method is applied to Ca, an important element for biological ap…

Models MolecularNuclear and High Energy PhysicsX-ray absorption spectroscopyRadiationElectronic correlationScatteringChemistrySpectrum AnalysisX-RaysConfiguration interactionMetalloproteinsCalciumScattering theoryAtomic physicsWave functionInstrumentationMultipletAnsatzJournal of Synchrotron Radiation
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X-ray-absorption study of rheniumL3andL1edges inReO3: Multiple-scattering approach

1993

We present ab initio calculations of x-ray-absorption fine structure for the Re L 3 and L 1 edges in crystalline ReO 3 based on an exact curved-wave multiple-scattering approach. Good agreement between theoretical and experimental data has been found for both edges. We show that, as expected, the contribution of multiple-scattering signals from linear chains, like Re-O-Re and O-Re-O, is very large both in the L 3 - and L 1 -edge spectra due to the strong focusing effect caused by the middle atom

chemistry.chemical_classificationMaterials scienceAbsorption edgechemistryAb initio quantum chemistry methodsScatteringAtomchemistry.chemical_elementStrong focusingRheniumInorganic compoundMolecular physicsSpectral linePhysical Review B
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