Table of Contents

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.
Powerpoints
X-ray absorption spectroscopy and multiplet calculations
Lecture F. de Groot
Introduction to core level spectroscopy and theoretical models.
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
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
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
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.
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.
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
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.

Table of contents

Print/export