Table of Contents
Program
Our workshop in Heidelberg will run from Monday morning, 5 October 2026, to Friday lunchtime, 9 October 2026. The programme alternates between lecture-based theory sessions and hands-on tutorials. We expect participants to arrive on Sunday evening (or early on Monday morning) and to leave on Friday.
We will add links to the tutorials and PowerPoint presentations during the week before the workshop.
| Sunday 4-10-2026 | Monday 5-10-2026 | Tuesday 6-10-2026 | Wednesday 7-10-2026 | Thursday 8-10-2026 | Friday 9-10-2026 | |
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| 9:00 - 10:30 | Lecture Robert Green T.B.A. Powerpoints T.B.A. | Lecture Marie-Anne Arrio Atomic multiplets, Crystal-field, Charge transfer ligand field theory Powerpoints T.B.A | Lecture Robert Green Multi-site effects Powerpoints T.B.A. | Lecture Sina Shokri and Kevin Ackermann DFT based calculations Powerpoints T.B.A. | Lecture M. Retegan Calculations using Crispy, a graphical interface Codes Crispy, a graphical interface 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 T.B.A. Background literature Lua Reference Manual Quanty Reference Manual Tutorials Introduction to Quanty | Hands-on tutorials Atomic multiplet theory. Ligand field theory. Ground-state calculations and temperature (Boltzmann statistics). Magnetic susceptibility. Tutorials Atomic multiplets, and crystal field theory | Hands-on tutorials Crystal field theory, Ligand field theory and Anderson impurity models for many different spectroscopy techniques (XAS, L23 and K-edge, Fluorescence yield L23M45 and L23M1, 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 Many different calculations on NiO | Hands-on tutorials RIXS: Polarisation dependence, resonant energy dependence and dispersion of magnons. Effective operators, local cluster calculations and linear spin-wave theory. Tutorials Effective operators for RIXS and magnons in EuO | Hands-on tutorials Calculations using Crispy, a graphical user interface Tutorials Python notebooks running Crispy |
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| 12:30 - 13:30 | Lunch | Lunch | Lunch | Lunch | Lunch | |
| 13:30 - 15:00 | Lecture Frank M.F. de Groot To perform simulations of x-ray spectroscopies, it is useful to understand how experimental spectra are obtained. This lecture introduces core-level spectroscopies using x-rays and electrons, the basic interpretation of x-ray absorption spectra (XAS), and the main XAS detection methods: transmission, electron yield, and fluorescence yield. Powerpoints X-ray Spectroscopy: Overview and experimental aspects | Lecture Frank M.F. de Groot Based on the atomic multiplet theory and crystal field theory, the 2p x-ray absorption spectral shape is explained, where we analyze the symmetry aspects of some XAS and X-MCD spectra. The effects of screening are discussed in the charge transfer multiplet theory of XAS and XPS spectral shapes. Powerpoints Interpretation of X-ray absorption and X-ray photoemission | Lecture Michelangelo Tagliavini Polarisation and geometry dependence, sum rules and tensor formulation in XAS and RIXS Powerpoints T.B.A. | Lecture Maurits W. Haverkort Ab initio many-body techniques Powerpoints DFT+MLFT and DFT+DMFT | Departure | |
| 15:00 - 15:30 | Coffee | Coffee | Coffee | Coffee | ||
| 15:30 - 17:00 | Hands-on tutorials Valence and co-valency in crystals and molecules. Continuum excitations or Bands, excitons and resonances. PES, core level PES and XAS for a one band model and a two band model. Charge transfer and Mott Hubbard insulators. Single band DMFT. Tutorials Spectroscopy PES, cPES and XAS charge transfer and Mott-Hubbard excitations | Hands-on tutorials Density functional theory calculations: bands, Density of states, Wannier functions and partial density of states Tutorials Density functional theory with FPLO | Hands-on tutorials From DFT to many-body model calculations Tutorials Density functional theory with FPLO - some additional input for NiO | Hands-on tutorials Polarisation dependence and tensor formulation of XAS, RIXS and NIXS Tutorials Polarisation dependent spectroscopy and tensors |
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| 17:00 - … | Arrival | Free evening program | Free evening program | Poster session Time for the participants to present their own research. | Free evening program |
Posters
Feel free to bring your poster on Monday morning and place it on one of the walls of our institute.
