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--- workshop:heidelberg:september_2024:programme [2024/04/23 16:06] – Maurits W. Haverkort
+++ workshop:heidelberg:september_2024:programme [2024/09/30 08:08] (current) – Maurits W. Haverkort
@@ Line 1: / Line 1: @@
 ====== Program ======
 Our workshop in Heidelberg will be from Monday morning the 23rd of September 2024 to Friday the 27th 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.
+We will add links to tutorials and powerpoint presentations in the week before the workshop.
-^        \\ <color #E4E4E4>------------------</color>     ^ Sunday 22-9-2024 \\ <color #E4E4E4>---------------------------</color> ^ Monday 23-9-2024 \\ <color #E4E4E4>---------------------------------</color>  ^ Tuesday 24-9-2024 \\ <color #E4E4E4>---------------------------------</color>  ^ Wednesday 25-9-2022 \\ <color #E4E4E4>---------------------------------</color>  ^ Thursday 26-9-2024 \\ <color #E4E4E4>---------------------------------</color>  ^ Friday 27-9-2024 \\ <color #E4E4E4>---------------------------------</color>  ^
-| 9:00 - 10:30 | ::: |<color #000080>**Lecture F. de Groot **</color> \\ Introduction to core level spectroscopy and theoretical models.  \\ **Powerpoints** \\ {{ :workshop:heidelberg:september_2024:frank_de_groot_part_1.pptx | X-ray absorption spectroscopy and multiplet calculations}} \\  |<color #000080>**Lecture F. de Groot**</color> \\ Introduction to core level spectroscopy and theoretical models, Ligand field theory and multiplet charge transfer.  \\ **Powerpoints** \\ {{ :workshop:heidelberg:september_2024:frank_de_groot_part_2.pptx | X-ray absorption spectroscopy and charge transfer multiplet calculations}} \\ **Codes** \\ [[https://anorg.chem.uu.nl/CTM4XAS/|CTM4 XAS, DOC and RIXS]] \\  |<color #000080>**Lecture A. Juhin **</color> \\ Density functional theory and K-edges \\ **Powerpoints** \\ {{ :workshop:heidelberg:september_2024:juhin_dft-kedge2024.pdf | Density functional theory for K-edges }} \\ |<color #000080>**Lecture E. Elnaggar **</color> \\ Polarization and dichroism \\ **Powerpoints** \\ {{ :workshop:heidelberg:october_2022:hebatalla_elnaggar_x-ray_dichroism_.pptx | X-ray dichroism}}  \\ |<color #000080>**Lecture M. Retegan**</color> \\ Calculations using Crispy, a graphical interface  \\ **Codes** \\ [[https://www.esrf.fr/computing/scientific/crispy/index.html|Crispy, a graphical interface]] \\ {{ :workshop:heidelberg:september_2024:crispy_python.zip | Python notebooks running Crispy }} \\ **Powerpoints** \\ {{ :workshop:heidelberg:september_2024:retegan_crispy_presentation.pptx | Crispy, a graphical interface }} \\  |
+^        ^ Sunday 22-9-2024  ^ Monday 23-9-2024  ^ Tuesday 24-9-2024  ^ Wednesday 25-9-2022  ^ Thursday 26-9-2024  ^ Friday 27-9-2024  ^
+| 9:00 - 10:30 | ::: |<color #000080>**Lecture M.W. Haverkort **</color> \\ Spectroscopy on correlated Quantum materials. From spectroscopy to Green's functions and back.  \\ **Powerpoints** \\ {{ :workshop:heidelberg:september_2024:haverkort_spectroscopy_on_quantum_materials.pptx | Welcome - Introduction - Spectroscopy on Quantum materials }}  |<color #000080>**Lecture M.-A. Arrio **</color> \\ Atomic multiplets and Crystal-field theory \\ **Powerpoints** \\ {{ :workshop:heidelberg:september_2024:arrio-atom-crystal-field-heidelberg2024.pdf | Atomic Multiplet theory and Crystal Fields }} | <color #000080>**Lecture F.M.F. de Groot **</color> \\ Introduction to core level spectroscopy and theoretical models. Multiplets in core level spectroscopy \\ **Powerpoints** \\ {{ :workshop:heidelberg:september_2024:groot_xas.pptx
+ | Part 1 and 2 of the lecture on x-ray absorption spectroscopy }} |<color #000080>**Lecture F.M.F. de Groot **</color> \\ Resonant inelastic x-ray scattering \\ **Powerpoints** \\ {{ :workshop:heidelberg:september_2024:groot_rixs.pptx
+ | Resonant inelastic x-ray scattering }}  |<color #000080>**Lecture M. Retegan**</color> \\ Calculations using Crispy, a graphical interface  \\ **Codes** \\ [[https://www.esrf.fr/computing/scientific/crispy/index.html|Crispy, a graphical interface]] \\ **Powerpoints** \\ {{ :workshop:heidelberg:september_2024:retegan_crispy.pptx | Crispy, a graphical interface }} |
 |10:30 - 11:00 | ::: |  <color #008000>**Coffee**</color>  |  <color #008000>**Coffee**</color>  |  <color #008000>**Coffee**</color>  |  <color #008000>**Coffee**</color>  |  <color #008000>**Coffee**</color>  |
-|11:00 - 12:30 | ::: |<color #800000>**Hands-on tutorials**</color> \\ 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**  \\ [[https://www.lua.org/manual/5.2/| Lua Reference Manual ]] \\ **Powerpoints** \\ {{ :workshop:heidelberg:october_2022:why_spectoscopy_on_quantum_materials_and_quanty.pptx | Why spectroscopy on correlated quantum materials }}  \\ {{ :workshop:heidelberg:october_2022:haverkort_intro_many_body_physics.pptx | Introduction to many body physics }} \\ {{ :workshop:heidelberg:october_2022:haverkort_coulomb_repulsion.pptx | Introduction to Coulomb repulsion and Slater integrals }} \\ {{ :workshop:heidelberg:october_2022:haverkort_intro_spectrosocpy.pptx | Spectroscopy and Green's functions }} \\ **Tutorials** \\ {{ :workshop:heidelberg:october_2022:tutorial_monday_morning.zip | tutorials introduction to many body physics and atomic multiplets using quanty }} \\ |<color #800000>**Hands-on tutorials**</color> \\ Crystal field theory, Ligand field theory and Anderson impurity models for many different spectroscopy techniques (XAS, $L_{23}$ and $K$-edge, Fluorescence yield $L_{23}M_{45}$ and $L_{23}M_{1}$, RIXS core valence and core core excitations, nIXS valence and core excitations, PES, corePES, IPES and XES) and methods to analyse the models and spectra (Energy level diagrams, Density matrix plots, temperature, conductivity tensors to capture polarization)    \\ **Tutorials** \\ --- \\ |<color #800000>**Hands-on tutorials**</color> \\ Density functional theory calculations: bands, Density of states, Wannier functions and derived model Hamiltonians \\ **Documentation** \\ --- \\ **Tutorials** \\ ---  \\  |<color #800000>**Hands-on tutorials**</color> \\ Polarisation dependence and tensor formulation of XAS, RIXS and NIXS  \\ **Background literature** \\ --- \\ **Tutorials** \\ --- \\ |<color #800000>**Hands-on tutorials**</color> \\ Calculations using Crispy, a graphical user interface \\ |
+|11:00 - 12:30 | ::: |<color #800000>**Hands-on tutorials**</color> \\ 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**  \\ [[https://www.lua.org/manual/5.2/| Lua Reference Manual ]] \\ [[https://www.quanty.org/documentation/language_reference/| Quanty Reference Manual ]] \\ **Tutorials** \\ {{ :workshop:heidelberg:september_2024:01_monday_morning_introduction.zip | Introduction to Quanty }} |<color #800000>**Hands-on tutorials**</color> \\ Atomic multiplet theory. Ligand field theory. Ground-state calculations and temperature (Boltzmann statistics). Magnetic susceptibility. \\ **Tutorials** \\ {{ :workshop:heidelberg:september_2024:03_tuesday_morning_atomic_multiplets_and_crystal_field_theory.zip | Atomic multiplets, and crystal field theory }} |<color #800000>**Hands-on tutorials**</color> \\  Crystal field theory, Ligand field theory and Anderson impurity models for many different spectroscopy techniques (XAS, //L<sub>23</sub>// and //K//-edge, Fluorescence yield //L<sub>23</sub>M<sub>45</sub>// and //L<sub>23</sub>M<sub>1</sub>//, RIXS core valence and core core excitations, nIXS valence and core excitations, PES, corePES, IPES and XES) and methods to analyse the models and spectra (Energy level diagrams, Density matrix plots, temperature, conductivity tensors to capture polarization) \\ **Tutorials** \\ {{ :workshop:heidelberg:september_2024:05_wednesday_morning_nio.zip | Many different calculations on NiO }} |<color #800000>**Hands-on tutorials**</color> \\ RIXS: Polarisation dependence, resonant energy dependence and dispersion of magnons. Effective operators, local cluster calculations and linear spin-wave theory. \\  **Tutorials** \\ {{ :workshop:heidelberg:september_2024:07_thursday_morning_rixs.zip | Effective operators for RIXS and magnons in EuO }} \\ |<color #800000>**Hands-on tutorials**</color> \\ Calculations using Crispy, a graphical user interface \\ **Tutorials** \\ {{ :workshop:heidelberg:september_2024:crispy_python_notebooks.zip | Python notebooks running Crispy }}\\ |
 |12:30 - 13:30 | ::: |  <color #008000>**Lunch**</color>  |  <color #008000>**Lunch**</color>  |  <color #008000>**Lunch**</color>  |  <color #008000>**Lunch**</color>  |  <color #008000>**Lunch**</color>  |
-|13:30 - 15:00 | ::: |<color #000080>**Lecture M.-A. Arrio**</color> \\ Crystal-field theory and multiplets \\ **Background literature** \\ Introduction to ligand field theory by Carl J. Ballhausen \\ **Powerpoints ** \\ {{ :workshop:heidelberg:september_2024:arrio-crystal-field-heidelberg2024.pdf | Crystal field in multi-electron 3d ions. Marie-Anne Arrio. }}  \\ |<color #000080>**Lecture M. W. Haverkort**</color> \\ Anderson impurity models and Dynamical Mean-Field Theory \\ **Powerpoints** \\ -- \\  |<color #000080>**Lecture M. W. Haverkort **</color> \\ Ab initio many-body techniques \\ **Powerpoints** \\ -- \\ |<color #000080>**Lecture --- **</color> \\ Resonant inelastic x-ray scattering \\ **Powerpoints** \\ --- \\ |  **Departure**  |
+|13:30 - 15:00 | ::: |<color #000080>**Frank M.F. de Groot**</color> \\ Introduction to core level spectroscopy and theoretical models. One particle v.s. multi particle descriptions and charge transfer.  \\ **Powerpoints** \\ {{ :workshop:heidelberg:september_2024:groot_xas.pptx
+ | Part 1 and 2 of the lecture on x-ray absorption spectroscopy }} |<color #000080>**Lecture A. Juhin**</color> \\ Density functional theory and K-edges. The spectrum as partial density of states \\ **Powerpoints** \\ {{ :workshop:heidelberg:september_2024:juhin_dft-kedge2024.pdf
+ | Density Functional Theory }}  |<color #000080>**Lecture M. W. Haverkort **</color> \\ Ab initio many-body techniques \\ **Powerpoints** \\ {{ :workshop:heidelberg:september_2024:haverkort_ab_initio_embedded_cluster_methods.pptx
+ | DFT+MLFT and DFT+DMFT }} |<color #000080>**Lecture H. Elnaggar **</color> \\ Polarisation and Dichroism \\ **Powerpoints** \\ {{ :workshop:heidelberg:september_2024:elnaggar_polarizationanddichroism.pptx
+ | Polarization dependence in spectroscopy }} |  **Departure**  |
 |15:00 - 15:30 | ::: |  <color #008000>**Coffee**</color>  |  <color #008000>**Coffee**</color>  |  <color #008000>**Coffee**</color>  |  <color #008000>**Coffee**</color>  | ::: |
-|15:30 - 17:00 | ::: |<color #800000>**Hands-on tutorials**</color> \\ 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** \\ [[physics_chemistry:point_groups| A list of important point groups and the crystal-field for different representations ]] \\ **Powerpoints** \\ {{ :workshop:heidelberg:october_2022:haverkort_crystalfield_expansion_renormalized_sphericalharmonics.pptx | Expansion of a potential on spherical Harmonics }}   \\ **Tutorials** \\ {{ :workshop:heidelberg:october_2022:tutorial_monday_afternoon.zip | tutorials introduction to crystal field theory }} \\ |<color #800000>**Hands-on tutorials**</color> \\ Calculations using Crispy \\ **Tutorials** \\ continuation from the session before the coffee brake \\ |<color #800000>**Hands-on tutorials**</color> \\ RIXS: Polarisation dependence, resonant energy dependence and dispersion of magnons. Effective operators, local cluster calculations and linear spin-wave theory. An example of EuO.  \\ **Tutorials** \\ {{ :workshop:heidelberg:october_2022:tutorial_wednesday_afternoon.zip | tutorials on RIXS of EuO including polarisation dependence, resonant energy dependence, and dispersion of the magnons. }} \\ |<color #800000>**Hands-on tutorials**</color> \\ From DFT to MLFT  \\ **Tutorials** \\ {{ :workshop:heidelberg:october_2022:nio_dft_to_ligandfield.zip | Scripts to read the DFT output and generate a ligand field model for NiO}} \\  | ::: |
+|15:30 - 17:00 | ::: |<color #800000>**Hands-on tutorials**</color> \\ Valence and co-valency in crystals and molecules. Continuum excitations or Bands, excitons and resonances. PES, core level PES and XAS for a one band model and a two band model. Charge transfer and Mott Hubbard insulators. Single band DMFT. \\ **Tutorials** \\ {{ :workshop:heidelberg:september_2024:02_monday_afternoon_chargetransfer.zip | Spectroscopy PES, cPES and XAS charge transfer and Mott-Hubbard excitations }}|<color #800000>**Hands-on tutorials**</color> \\ Density functional theory calculations: bands, Density of states, Wannier functions and partial density of states \\ **Tutorials** \\ {{ :workshop:heidelberg:september_2024:04_tuesday_afternoon_dft.zip | Density functional theory with FPLO }} |<color #800000>**Hands-on tutorials**</color> \\ From DFT to many-body model calculations  \\ **Tutorials** \\ {{ :workshop:heidelberg:september_2024:06_wednesday_afternoon_lda_plus_mlft.zip | Density functional theory with FPLO - some additional input for NiO}} \\ |<color #800000>**Hands-on tutorials**</color> \\ Polarisation dependence and tensor formulation of XAS, RIXS and NIXS   \\ **Tutorials** \\ {{ :workshop:heidelberg:september_2024:08_thursday_afternoon_polarization.zip | Polarisation dependent spectroscopy and tensors }} \\  | ::: |
-|  |  **Arrival**  | | <color #800080>**Poster session**</color> \\ Time for the participants to present their own research. | | | ::: |
+|17:00 - ...| **Arrival** |Free evening program |Free evening program |<color #800080>**Poster session**</color> \\ Time for the participants to present their own research.|Free evening program |:::|
-|18:00 - ... | | Free evening program | ::: | Free evening program | Free evening program | ::: |
 ===== Posters =====

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