====== 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** \\ {{:workshop:heidelberg:september_2018:heidelberg_background_term_symbols_and_hunds_rule.pdf| Term symbols and Hunds rule}} \\ **Powerpoints** \\ {{ :workshop:heidelberg:september_2018:heidelberg18_introxas.pptx | Introduction to x-ray absorption }} \\ **Codes** \\ [[http://www.anorg.chem.uu.nl/CTM4XAS/|CTM4XAS]] |**Lecture F. de Groot** \\ Experimental questions (why core level spectroscopy) - Ligand field theory - Charge transfer and RIXS \\ **Powerpoints** \\ {{ :workshop:heidelberg:september_2018:heidelberg18_rixs.pptx | Introduction to resonant inelastic x-ray scattering }} \\ **Codes** \\ [[https://git.science.uu.nl/P.Zimmermann/Quanty4RIXS/tree/master|Quanty4RIXS]] |**Lecture A. Juhin** \\ Polarization and dichroism \\ **Powerpoints** \\ {{ :workshop:heidelberg:september_2018:polarization-dichroism.pdf | 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 |
|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** \\ [[https://www.lua.org/manual/5.2/| Lua Reference Manual ]] \\ **Powerpoints** \\ {{:workshop:heidelberg:september_2018:haverkort_intro_quanty.pptx |Introduction to Quanty}} \\ {{:workshop:heidelberg:september_2018:haverkort_intro_many_body.pptx |Introduction to Many Body Physics}} \\ {{:workshop:heidelberg:september_2018:haverkort_coulomb_repulsion.pptx |Coulomb repulsion}} \\ {{:workshop:heidelberg:september_2018:haverkort_crystalfield_expansion_renormalized_sphericalharmonics.pptx |Crystal fields}} \\ **Tutorials** \\ {{ :workshop:heidelberg:september_2018:tutorial_monday_morning.zip | 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** \\ {{ :workshop:heidelberg:september_2018:different_types_of_spectroscopy_and_theory_talk_1.pptx | different types of spectroscopy talk 1 }} \\ {{ :workshop:heidelberg:september_2018:different_types_of_spectroscopy_and_theory_talk_2.pptx | different types of spectroscopy talk 2 }} \\ **Tutorials** \\ {{ :workshop:heidelberg:september_2018:tutorial_tuesday_morning.zip | tutorials NiO crystal field approximation}} |**Hands-on tutorials** \\ Polarization dependence and tensor formulation of XAS, RIXS and NIXS \\ **Tutorials** \\ {{ :workshop:heidelberg:september_2018:tutorial_wednesday_morning.zip | 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** \\ {{ :workshop:heidelberg:september_2018:fplo_documentation.zip | FPLO documentation}} \\ {{ :workshop:heidelberg:september_2018:fplo_wannier_functions_documentation.zip | FPLO Wannier function documentation}} \\ **Tutorials** \\ see the afternoon session \\ **External Tutorials** \\ {{ :workshop:heidelberg:september_2018:fplo_tutorials.zip | FPLO tutorials by Klaus Koepernik and Deepa Kasinathan}} \\ |**Hands-on tutorials** \\ Double cluster and Anderson impurity models \\ **tutorials** \\ {{ :workshop:heidelberg:september_2018:tutorial_friday_morning.zip | 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 ** \\ {{ :workshop:heidelberg:september_2018:arrio-crystal-field-heidelberg2018.pdf | lecture slides}} \\ |**Lecture F. de Groot** \\ Atomic multiplets and XPS \\ **Powerpoints** \\ {{ :workshop:heidelberg:september_2018:heidelberg18_xps_ctm4doc.pptx | XPS and CTM4DOC}} \\ **Codes** \\ [[http://www.anorg.chem.uu.nl/CTM4XAS/Updates/latestversions.html|CTM4DOC]] |**Lecture M. Retegan** \\ Calculations using Crispy, a graphical interface \\ **Codes** \\ [[http://www.esrf.eu/computing/scientific/crispy/index.html|Crispy]] |**M. W. Haverkort** \\ Ab initio many-body techniques \\ **Powerpoints** \\ {{ :workshop:heidelberg:september_2018:haverkort_dft_to_tightbinding_ligandfield.pptx | 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** \\ [[physics_chemistry:point_groups:| Tables of Crystal-field potentials in the different point-groups ]] \\ **powerpoints** \\ {{ :workshop:heidelberg:september_2018:haverkort_spin-orbit.pptx | The size of spin orbit coupling and some other background on spin-orbit interaction }} \\ **tutorials** \\ {{ :workshop:heidelberg:september_2018:tutorial_monday_afternoon.zip | 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** \\ {{ :workshop:heidelberg:september_2018:tutorial_tuesday_afternoon.zip | tutorials NiO Ligand field approximation }} |**Hands-on tutorials** \\ Calculations using Crispy |**Hands-on tutorials** \\ From DFT to MLFT \\ **powerpoints** \\ {{ :workshop:heidelberg:september_2018:dfttomlft.pdf | From DFT to MLFT }} \\ **tutorials** \\ {{ :workshop:heidelberg:september_2018:tutorialdfttomlft_website.zip | LDA+MLFT for NiO and CrF4}} \\ {{ :workshop:heidelberg:september_2018:tutorial_thursday_dfttomlft.zip | 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.
* **Ying Li** - Role of Hydrogen in the spin-orbital-entangled quantum liquid candidate H3LiIr2O6
* **Abdul-Vakhab** - Observation of superparamagnetism in V:(Bi,Sb)2Te3 by means of XMCD
* **Benjamin Katter** - Orbital surface reconstruction on SrTiO3 studied with resonant x-ray reflectometry
* **Michael Dettbarn** - Valence profiling of LaMnO3 by use of Crystal Field Theory
* **Tamás Rozgonyi** - Theoretical investigation of functional Fe(II) complexes
* **David Bracher** - Probing antiferromagnetic order in individual 3d transition metal oxide nanoparticles
* **Abhishek Nag** - Looking at phonons in Cuprate chains using RIXS
* **Gyory Vanko** - Laboratory X-ray Absorption Spectroscopy
* **Steffen Backes** - Ab-initio theoretical spectroscopy from GW+DMFT
* **Yi Lu** - When is FY equal to XAS
* **Martin Braß** - Ab into calculation of the calorimetric electron capture spectrum of 163 Holmium
* **Simon Heinze** - Calculation of the dynamics of a single Carbon atom
===== Table of contents =====
{{indexmenu>.#2|msort nsort}}
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We would like to thank the [[http://www.dfh-ufa.org|Universitė franco-allemande, Deutsch-Franzödische Hochschule]] for co-financing this workshop.
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The workshop is hosted at the Institute for Theoretical Physics, University Heidelberg
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