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Program

Our workshop in Heidelberg will be from Monday morning the 10th of October 2022 to Friday the 14th at lunch time. The program includes alternating theory sessions with lectures and hands-on tutorials. We expect participants to arrive on Sunday evening (or Monday morning early) and leave on Friday.


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Sunday 9-10-2022
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Monday 10-10-2022
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Tuesday 11-10-2022
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Wednesday 12-10-2022
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Thursday 13-10-2022
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Friday 14-10-2022
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9:00 - 10:30 Lecture F. de Groot
Introduction to core level spectroscopy and theoretical models.
Background literature
Literature1
Powerpoints
PPT1
Lecture F. de Groot
Introduction to core level spectroscopy and theoretical models.
Background literature
Literature3
Powerpoints
PPT3
Codes
Codes3
Lecture H. Elnaggar
Polarization and dichroism
Powerpoints
PPT5
Lecture A. Juhin
Density functional theory and K-edges
Powerpoints
PPT7
Lecture M. W. Haverkort
Line widths and lifetimes Fluorescence decay, Auger decay and band-width
Powerpoints
PPT9
10:30 - 11:00 Coffee Coffee Coffee Coffee Coffee
11:00 - 12:30 Hands-on tutorials
Introduction to Quanty, a many-body script language. (Orbitals, Slater-determinants, many-particle eigenstates, configuration interaction, restricted active space, Green’s functions, Self energy)
Background literature
Lua Reference Manual
Powerpoints
PPT1
Tutorials
Tutorials1
Hands-on tutorials
Ligand field theory. Similar calculations as done on Monday afternoon with the difference of using Ligand field theory instead of crystal field theory.
Powerpoints
PPT3
Tutorials
Tutorials3
Hands-on tutorials
Polarization dependence and tensor formulation of XAS and NIXS
Documentation
Documentation5
Tutorials
Tutorials5
Hands-on tutorials
Density functional theory calculation of NiO, ThO$_2$ and CrF$_4$: bands, DOS, Wannier functions
Background literature
Literature7
Powerpoints
PPT7
Tutorials
Tutorials7
Hands-on tutorials
Line widths and lifetimes Fluorescence decay, Auger decay and band-width. Example on SrTiO$_3$ $L$ and $K$ edges.
tutorials
Tutorials9
12:30 - 13:30 Lunch Lunch Lunch Lunch Lunch
13:30 - 15:00 Lecture M.-A. Arrio
Crystal-field theory and multiplets
Background literature
Literature2
Powerpoints
PPT2
Lecture M. Retegan
Calculations using Crispy, a graphical interface
Codes
Codes4
Powerpoints
PPT4
Lecture F. de Groot
Resonant inelastic x-ray scattering
Powerpoints
PPT6
Lecture M. W. Haverkort
Ab initio many-body techniques
Powerpoints
PPT8
Departure
15:00 - 15:30 Coffee Coffee Coffee Coffee
15:30 - 17:00 Hands-on tutorials
Crystal-field theory: Ground-state calculations including Energy level diagram, finite temperature, magnetic susceptibility. Spectroscopy calculations including cPES, XAS, nIXS and RIXS (Tutorial continues on Tuesday.)
Background literature
Introduction to ligand field theory by Carl J. Ballhausen
powerpoints
PPT2
tutorials
Tutorials2
Hands-on tutorials
Calculations using Crispy
Tutorials
continuation from the session before the coffee brake
Hands-on tutorials
RIXS
powerpoints
PPT6
tutorials
Tutorials6
Hands-on tutorials
From DFT to MLFT
tutorials
Tutorials8
Arrival Poster session
Time for the participants to present their own research.
18:00 - … Free evening program Free evening program Free evening program

Posters

Feel free to bring your poster on Monday morning and place it on one of the walls of our institute.

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