Table of Contents
This is an old revision of the document!
Program
Our workshop in Heidelberg will be from Monday morning the 7-th of October 2019 to Friday the 11-th 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 6-10-2019 --------------------------- | Monday 7-10-2019 --------------------------------- | Tuesday 8-10-2019 --------------------------------- | Wednesday 9-10-2019 --------------------------------- | Thursday 10-10-2019 --------------------------------- | Friday 11-10-2019 --------------------------------- |
|---|---|---|---|---|---|---|
| 9:00 - 10:30 | Lecture F. de Groot Introduction to core level spectroscopy and theoretical models. Spectroscopy types, edges, level of theory Background literature Powerpoints Codes CTM4XAS CTM4DOC Quanty4RIXS | Lecture F. de Groot Experimental questions (why core level spectroscopy) Background literature Powerpoints | Lecture A. Juhin Density functional theory and K-edges Background literature Powerpoints | Lecture A. Juhin Polarization and dichroism Background literature Powerpoints | Lecture M. W. Haverkort Multi-scale modelling of RIXS. Background literature Powerpoints |
|
| 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) Background literature Lua Reference Manual Powerpoints Tutorials | Hands-on tutorials Ligand field theory Powerpoints Tutorials | Hands-on tutorials Density functional theory calculation of NiO and CrF4: bands, DOS, Wannier functions, Molecular orbitals, ligand orbitals Documentation FPLO documentation FPLO Wannier function documentation Tutorials see the afternoon session External Tutorials FPLO tutorials by Klaus Koepernik and Deepa Kasinathan | Hands-on tutorials Density functional theory calculation of NiO and CrF4: bands, DOS, Wannier functions, Molecular orbitals, ligand orbitals Documentation FPLO documentation FPLO Wannier function documentation Tutorials see the afternoon session External Tutorials FPLO tutorials by Klaus Koepernik and Deepa Kasinathan | Hands-on tutorials Double cluster and Anderson impurity models tutorials Example of a double cluster calculation and of an Anderson impurity calculation for RIXS |
|
| 12:30 - 13:30 | Lunch | Lunch | Lunch | Lunch | Lunch | |
| 13:30 - 15:00 | Lecture M.-A. Arrio Crystal-field theory and multiplets Powerpoints lecture slides | Lecture F. de Groot Atomic multiplets and XPS Powerpoints XPS and CTM4DOC Codes | Lecture M. Retegan Calculations using Crispy, a graphical interface Codes Crispy | M. W. Haverkort Ab initio many-body techniques Powerpoints From density functional theory via tight binding and Wannier functions to multiplet ligand field theory | Departure | |
| 15:00 - 15:30 | Coffee | Coffee | Coffee | Coffee | ||
| 15:30 - 17:00 | Hands-on tutorials Ground-state calculations: Energy level diagram, finite temperature, magnetic susceptibility of NiO in the crystal-field approximation Background literature Tables of Crystal-field potentials in the different point-groups powerpoints The size of spin orbit coupling and some other background on spin-orbit interaction tutorials tutorials crystal field theory, temperature and magnetism | Hands-on tutorials X-ray spectroscopy of NiO in the ligand-field approximation (XAS, PES, RXD, NIXS, RIXS) Tutorials tutorials NiO Ligand field approximation | Hands-on tutorials Calculations using Crispy | Hands-on tutorials From DFT to MLFT powerpoints From DFT to MLFT tutorials LDA+MLFT for NiO and CrF4 tutorial including the DFT results - you do not need FPLO to run these |
||
| Arrival | ||||||
| 18:00 - … | Free evening program | Poster session Time for the participants to present their own research. | 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.
