Table of Contents
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Programme
Our workshop will start on Monday morning the 24-th of September and ends Friday the 28-th at lunch time. We plan alternating sessions with lectures and hands-on tutorials.
The topics discussed in the program below will change. The current version shows roughly our intention.
| ------------------ | Sunday 23.09.2018 --------------------------- | Monday 24.09.2018 --------------------------------- | Tuesday 25.09.2018 --------------------------------- | Wednesday 26.09.2018 --------------------------------- | Thursday 27.09.2018 --------------------------------- | Friday 28.09.2018 --------------------------------- |
|---|---|---|---|---|---|---|
| 9:00 - 10:30 | Lecture F. de Groot Introduction to core level spectroscopy and theoretical models. Spectroscopy types, edges, level of theory | Lecture G. Lelong Experimental questions (why core level spectroscopy) | Lecture A. Juhin Polarisation and dichroism | Lecture A. Juhin Density functional theory and K-edges | Lecture R Green Double clusters. Band-structure effects in XAS and RIXS. Spectroscopy of metals, from excitons to resonances. |
|
| 10:30 - 11:00 | Cofee | Cofee | Cofee | Cofee | Cofee | |
| 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) | Hands on tutorials X-ray spectroscopy of NiO in the crystal-field approximation (XAS, PES, RXD, NIXS, RIXS) | Hands on tutorials Polarisation dependence and tensor formulation of XAS, RIXS and NIXS | Hands on tutorials Density functional theory calculation of NiO: bands, DOS, Wannier functions | Hands on tutorials Anderson impurity model XAS / cPES of metals |
|
| 12:30 - 13:30 | Lunch | Lunch | Lunch | Lunch | Lunch | |
| 13:30 - 15:00 | Lecture M.-A. Arrio Crystal-field theory and multiplets | M. Retegan Calculations using Crispy, a graphical interface | Lecture F. de Groot Ligand field theory | M. W. Haverkort Ab initio many-body techniques | Departure | |
| 15:00 - 15:30 | Cofee | Cofee | Cofee | Cofee | ||
| 15:30 - 17:00 | Hands on tutorials Ground-state calculations: Energy level diagram, Finite temperature, Magnetic susceptibility of NiO in the crystal-field approximation | Hands on tutorials Calculations using Crispy | Hands on tutorials X-ray spectroscopy of NiO in the ligand-field approximation (XAS, PES, RXD, NIXS, RIXS) | Hands on tutorials From DFT to MLFT |
||
| Arrival | ||||||
| 18:00 - … | Free evening programme | Free evening programme | Free evening programme | Free evening programme |
