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 X-ray absorption spectroscopy and multiplet calculations | Lecture F. de Groot Introduction to core level spectroscopy and theoretical models. Background literature Literature3 Powerpoints X-ray absorption spectroscopy and charge transfer multiplet calculations Codes CTM4 XAS, DOC and RIXS | Lecture H. Elnaggar Polarization and dichroism Powerpoints X-ray dichroism | Lecture A. Juhin Density functional theory and K-edges Powerpoints Density functional theory for K-edges | Lecture M. W. Haverkort Line widths and lifetimes Fluorescence decay, Auger decay and band-width Powerpoints Interaction of local correlated state with continuum states |
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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 Why spectroscopy on correlated quantum materials Introduction to many body physics Introduction to Coulomb repulsion and Slater integrals Spectroscopy and Green's functions Tutorials tutorials introduction to many body physics and atomic multiplets using quanty | Hands-on tutorials Crystal field theory, Ligand field theory and Anderson impurity models for many different spectroscopy techniques (XAS, $L_{23}$ and $K$-edge, Fluorescence yield $L_{23}M_{45}$ and $L_{23}M_{1}$, RIXS core valence and core core excitations, nIXS valence and core excitations, PES, corePES, IPES and XES) and methods to analyse the models and spectra (Energy level diagrams, Density matrix plots, temperature, conductivity tensors to capture polarization) Powerpoints PPT3 Tutorials tutorials on crystal field theory, ligand field theory and Anderson impurity models, exemplified on NiO and many different experimental spectroscopy techniques | Hands-on tutorials Polarization dependence and tensor formulation of XAS and NIXS Documentation Documentation5 Tutorials How many different spectra can you measure as a function of polarisation at the Ni $L_{2,3}$ edge in NiO? (How many linear independent spectra do you need to describe all possible polarisations?) | Hands-on tutorials Density functional theory calculation of NiO, ThO$_2$ and CrF$_4$: bands, DOS, Wannier functions Background literature We will use FPLO a freely available DFT code for solids and molecules Powerpoints PPT7 Tutorials Many examples and problems you can work on using DFT and FPLO. With a great thanks to Deepa and Klaus Koepernik. | Hands-on tutorials Line widths and lifetimes Fluorescence decay, Auger decay and band-width. Example on SrTiO$_3$ $L$ and $K$ edges. tutorials FY and Auger decay examples at the Ti $L$ and $K$ edge. |
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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 Introduction to ligand field theory by Carl J. Ballhausen Powerpoints Crystal field in multi-electron 3d ions. Marie-Anne Arrio. | Lecture M. Retegan Calculations using Crispy, a graphical interface Codes Crispy, a graphical interface Python notebooks running Crispy Powerpoints Crispy, a graphical interface | Lecture F. de Groot Resonant inelastic x-ray scattering Powerpoints RIXS | Lecture M. W. Haverkort Ab initio many-body techniques Powerpoints From DFT to LFMT | 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 A list of important point groups and the crystal-field for different representations powerpoints Expansion of a potential on spherical Harmonics tutorials tutorials introduction to crystal field theory | Hands-on tutorials Calculations using Crispy Tutorials continuation from the session before the coffee brake | Hands-on tutorials RIXS: Polarisation dependence, resonant energy dependence and dispersion of magnons. Effective operators, local cluster calculations and linear spin-wave theory. An example of EuO. powerpoints PPT6 tutorials tutorials on RIXS of EuO including polarisation dependence, resonant energy dependence, and dispersion of the magnons. | Hands-on tutorials From DFT to MLFT tutorials Scripts to read the DFT output and generate a ligand field model for NiO |
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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.
