Table of Contents
Program
Our workshop in Heidelberg will be from Monday morning the 23rd of September 2024 to Friday the 27th 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.
We will add links to tutorials and powerpoint presentations in the week before the workshop.
| ------------------ | Sunday 22-9-2024 --------------------------- | Monday 23-9-2024 --------------------------------- | Tuesday 24-9-2024 --------------------------------- | Wednesday 25-9-2022 --------------------------------- | Thursday 26-9-2024 --------------------------------- | Friday 27-9-2024 --------------------------------- |
|---|---|---|---|---|---|---|
| 9:00 - 10:30 | Lecture F. de Groot Introduction to core level spectroscopy and theoretical models. Powerpoints X-ray absorption spectroscopy and multiplet calculations | Lecture F. de Groot Introduction to core level spectroscopy and theoretical models, Ligand field theory and multiplet charge transfer. Powerpoints X-ray absorption spectroscopy and charge transfer multiplet calculations Codes CTM4 XAS, DOC and RIXS | Lecture A. Juhin Density functional theory and K-edges Powerpoints Density functional theory for K-edges | Lecture E. Elnaggar Polarization and dichroism Powerpoints X-ray dichroism | Lecture M. Retegan Calculations using Crispy, a graphical interface Codes Crispy, a graphical interface Python notebooks running Crispy Powerpoints Crispy, a graphical interface |
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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) Tutorials --- | Hands-on tutorials Density functional theory calculations: bands, Density of states, Wannier functions and derived model Hamiltonians Documentation --- Tutorials --- | Hands-on tutorials Polarisation dependence and tensor formulation of XAS, RIXS and NIXS Background literature --- Tutorials --- | Hands-on tutorials Calculations using Crispy, a graphical user interface |
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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. W. Haverkort Anderson impurity models and Dynamical Mean-Field Theory Powerpoints -- | Lecture M. W. Haverkort Ab initio many-body techniques Powerpoints -- | Lecture --- Resonant inelastic x-ray scattering Powerpoints --- | 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 X-ray spectroscopy in the dynamical mean-field approximation (XAS, PES, RXD, NIXS, RIXS) Tutorials --- | Hands-on tutorials From DFT to many-body model calculations Tutorials --- | Hands-on tutorials RIXS: Polarisation dependence, resonant energy dependence and dispersion of magnons. Effective operators, local cluster calculations and linear spin-wave theory. Tutorials --- |
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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.
