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History
This meeting is intended as a
continuation of the meetings on X-ray Spectroscopies in Lausanne
2008 and Utrecht in 2013.
A different workshop
The aim of the workshop is not to just
show the latest new results, but rather to identify problems in
the description of core shell spectra and to discuss the status of
theoretical simulations. The format of the workshop is informal and
we hope for lively discussions. While the considerable progress in
theoretical modelling of core level spectra during the past decades
documents the better understanding of electronic structure, we would
like to focus during the workshop on cases where to date all
theories fail or where no consensus among theorists on the correct
approach has been achieved.
Topics (open for discussion)
K edge
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ground state electronic structure (DFT, XC-potentials, U, orbital
polarization,
local
dd-interactions, SIC, QC methods)
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core hole effects (full core hole, fractional core hole,
self-consistent field, ‘many-body-modified’ core hole)
·
TD-DFT and BSE (including their approximations)
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Dipole approximation (derivation, dipole-quadrupole coupling)
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Non-local screening (split between local 3d states and 3d states of
neighbour)
L
edge
·
Local dd-interactions, charge transfer (ligand-metal (LM), MM, ML
channels)
·
2p3d plus 2p4s and continuum
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Spin-orbit coupling, exchange interactions, distortions
Non-radiative
decay
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Quantitative calculations and experiments
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Calculate super-Coster-Kronig decay
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State dependent non-radiative decay
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What part of the intrinsic broadening is due to lifetime (separate
Lorentzian and Gaussian broadening)
Radiative decay
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State dependent radiative decay (ionic, covalent, metallic)
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Ratio radiative/ non-radiative decay in (molecules, ionic, covalent,
metallic systems)
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RIXS
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PFY, IPFY,
Non-dipole transitions
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NIXS, XRS, EELS
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1s2p RIXS
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Dipole-quadrupole mixing
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Derivation of transition operators
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X-rays with an orbital moment > predicted consequences
Angles, polarization, spin
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Azimuthal angular dependent RIXS
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When do we need 81 matrix elements in (dipole-dipole) RIXS?
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CD, LD, other dichroisms
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