Table of Contents
Program
Our workshop in Heidelberg was from Monday morning the 24-th of September 2018 to Friday the 28-th at lunch time. The program includes alternating theory sessions with lectures and hands-on tutorials. On request of many we keep the program, including the slides of the lectures and tutorials online.
| ------------------ | Sunday 9-23-2018 --------------------------- | Monday 9-24-2018 --------------------------------- | Tuesday 9-25-2018 --------------------------------- | Wednesday 9-26-2018 --------------------------------- | Thursday 9-27-2018 --------------------------------- | Friday 9-28-2018 --------------------------------- |
|---|---|---|---|---|---|---|
| 9:00 - 10:30 | Lecture F. de Groot Introduction to core level spectroscopy and theoretical models. Spectroscopy types, edges, level of theory Background literature Term symbols and Hunds rule Powerpoints Introduction to x-ray absorption Codes CTM4XAS | Lecture F. de Groot Experimental questions (why core level spectroscopy) - Ligand field theory - Charge transfer and RIXS Powerpoints Introduction to resonant inelastic x-ray scattering Codes Quanty4RIXS | Lecture A. Juhin Polarization and dichroism Powerpoints Polarisation and dichroism | Lecture A. Juhin Density functional theory and K-edges | Lecture M. W. Haverkort Double clusters. Band-structure effects in XAS and RIXS. Spectroscopy of metals, from excitons to resonances |
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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) Background literature Lua Reference Manual Powerpoints Introduction to Quanty Introduction to Many Body Physics Coulomb repulsion Crystal fields Tutorials tutorials introduction to many body physics and atomic multiplets using quanty | Hands-on tutorials X-ray spectroscopy of NiO in the crystal-field approximation (XAS, PES, RXD, NIXS, RIXS) Powerpoints different types of spectroscopy talk 1 different types of spectroscopy talk 2 Tutorials tutorials NiO crystal field approximation | Hands-on tutorials Polarization dependence and tensor formulation of XAS, RIXS and NIXS Tutorials tutorials polarisation dependence and tensor formulation of XAS and RIXS (linear and quadratic response functions) | Hands-on tutorials Density functional theory calculation of NiO: 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 Double cluster and Anderson impurity models tutorials Example of a double cluster calculation and of an Anderson impurity calculation for RIXS |
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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 Powerpoints lecture slides | Lecture F. de Groot Atomic multiplets and XPS Powerpoints XPS and CTM4DOC Codes CTM4DOC | 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 |
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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.
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Ying Li - Role of Hydrogen in the spin-orbital-entangled quantum liquid candidate H3LiIr2O6
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Abdul-Vakhab - Observation of superparamagnetism in V:(Bi,Sb)2Te3 by means of XMCD
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Benjamin Katter - Orbital surface reconstruction on SrTiO3 studied with resonant x-ray reflectometry
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Michael Dettbarn - Valence profiling of LaMnO3 by use of Crystal Field Theory
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Tamás Rozgonyi - Theoretical investigation of functional Fe(II) complexes
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David Bracher - Probing antiferromagnetic order in individual 3d transition metal oxide nanoparticles
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Abhishek Nag - Looking at phonons in Cuprate chains using RIXS
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Gyory Vanko - Laboratory X-ray Absorption Spectroscopy
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Steffen Backes - Ab-initio theoretical spectroscopy from GW+DMFT
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Yi Lu - When is FY equal to XAS
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Martin Braß - Ab into calculation of the calorimetric electron capture spectrum of 163 Holmium
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Simon Heinze - Calculation of the dynamics of a single Carbon atom
Table of contents
We would like to thank the Universitė franco-allemande, Deutsch-Franzödische Hochschule for co-financing this workshop.
The workshop is hosted at the Institute for Theoretical Physics, University Heidelberg
