Table of Contents
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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.
| ------------------ | Sunday 9-10-2022 --------------------------- | Monday 10-10-2022 --------------------------------- | Tuesday 11-10-2022 --------------------------------- | Wednesday 12-10-2022 --------------------------------- | Thursday 13-10-2022 --------------------------------- | Friday 14-10-2022 --------------------------------- |
|---|---|---|---|---|---|---|
| 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 |
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| 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 |
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| 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 |
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| 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.
