Table of Contents
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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. Background literature Core Level Spectroscopy Frank de Groot and Akio Kotani X-ray absorption of transition metal oxides - PhD. thesis Frank de Groot Powerpoints X-ray Absorption Spectroscopy | Lecture F. de Groot Introduction to core level spectroscopy and theoretical models. Background literature Core Level Spectroscopy Frank de Groot and Akio Kotani Powerpoints X-ray Absorption Spectroscopy Codes CTM4XAS CTM4DOC Quanty4RIXS | Lecture A. Juhin Density functional theory and K-edges Powerpoints K-edge spectroscopy | Lecture A. Juhin Polarization and dichroism Powerpoints Polarization and dichroism | Lecture M. W. Haverkort Multi-scale modelling of RIXS. Background literature Powerpoints |
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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 Introduction to Quanty Introduction to Many Body Physics Coulomb repulsion Crystal fields Spin-orbit coupling Tutorials tutorials introduction to many body physics and atomic multiplets using quanty | Hands-on tutorials Ligand field theory. Similar calculations as done on Monday afternoon with the difference of using Ligand field theory instead of crystal field theory. Powerpoints different types of spectroscopy talk 1 different types of spectroscopy talk 2 Tutorials tutorials calculations using ligand field theory. | Hands-on tutorials Density functional theory calculation of NiO and CrF$_4$: bands, DOS, Wannier functions 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 Polarization dependence and tensor formulation of XAS, RIXS and NIXS Background literature XAS as a tensor handwritten notes response functions - classical handwritten notes response functions - two level system handwritten notes response functions - dissipation and time domain Phys. Rev. B 82, 094403 (2010) Symmetry analysis of magneto-optical effects Powerpoints XAS as a tensor Tutorials Tutorials calculating spectroscopy with polarisation dependence | Hands-on tutorials Multi-scale modelling of RIXS. Magnon dispersion in NiO and EuO as seen with RIXS tutorials |
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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 ions | Lecture M. Retegan Calculations using Crispy, a graphical interface Codes Crispy Powerpoints Crispy tutorial | Lecture M. W. Haverkort Ab initio many-body techniques Powerpoints Some examples of band-structures, Wannier functions and resulting ligand-field theory models part 1 and part 2 | R. Green Double clusters. Band-structure effects in XAS and RIXS. Spectroscopy of metals, from excitons to resonances 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 Introduction to ligand field theory by Carl J. Ballhausen powerpoints different types of spectroscopy talk 1 different types of spectroscopy talk 2 tutorials tutorials ground-state and spectroscopy calculations using crystal field theory | Hands-on tutorials Calculations using Crispy Tutorials continuation from the session before the coffee brake | 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 | Hands-on tutorials Double cluster and Anderson impurity models powerpoints tutorials |
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| 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.
