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| workshop:heidelberg:october_2022:programme [2022/10/13 23:37] – Maurits W. Haverkort | workshop:heidelberg:october_2022:programme [2022/10/18 12:06] (current) – Maurits W. Haverkort |
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| ^ \\ <color #E4E4E4>------------------</color> ^ Sunday 9-10-2022 \\ <color #E4E4E4>---------------------------</color> ^ Monday 10-10-2022 \\ <color #E4E4E4>---------------------------------</color> ^ Tuesday 11-10-2022 \\ <color #E4E4E4>---------------------------------</color> ^ Wednesday 12-10-2022 \\ <color #E4E4E4>---------------------------------</color> ^ Thursday 13-10-2022 \\ <color #E4E4E4>---------------------------------</color> ^ Friday 14-10-2022 \\ <color #E4E4E4>---------------------------------</color> ^ | ^ \\ <color #E4E4E4>------------------</color> ^ Sunday 9-10-2022 \\ <color #E4E4E4>---------------------------</color> ^ Monday 10-10-2022 \\ <color #E4E4E4>---------------------------------</color> ^ Tuesday 11-10-2022 \\ <color #E4E4E4>---------------------------------</color> ^ Wednesday 12-10-2022 \\ <color #E4E4E4>---------------------------------</color> ^ Thursday 13-10-2022 \\ <color #E4E4E4>---------------------------------</color> ^ Friday 14-10-2022 \\ <color #E4E4E4>---------------------------------</color> ^ |
| | 9:00 - 10:30 | ::: |<color #000080>**Lecture F. de Groot **</color> \\ Introduction to core level spectroscopy and theoretical models. \\ **Background literature** \\ Literature1 \\ **Powerpoints** \\ {{ :workshop:heidelberg:october_2022: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. \\ **Background literature** \\ Literature3 \\ **Powerpoints** \\ {{ :workshop:heidelberg:october_2022: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 H. Elnaggar **</color> \\ Polarization and dichroism \\ **Powerpoints** \\ {{ :workshop:heidelberg:october_2022:hebatalla_elnaggar_x-ray_dichroism_.pdf | X-ray dichroism }} \\ |<color #000080>**Lecture A. Juhin **</color> \\ Density functional theory and K-edges \\ **Powerpoints** \\ {{ :workshop:heidelberg:october_2022:juhin_dft-kedge2022.pptx | Density functional theory for K-edges}} \\ |<color #000080>**Lecture M. W. Haverkort**</color> \\ Line widths and lifetimes Fluorescence decay, Auger decay and band-width \\ **Powerpoints** \\ PPT9 \\ | | | 9:00 - 10:30 | ::: |<color #000080>**Lecture F. de Groot **</color> \\ Introduction to core level spectroscopy and theoretical models. \\ **Powerpoints** \\ {{ :workshop:heidelberg:october_2022: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. \\ **Powerpoints** \\ {{ :workshop:heidelberg:october_2022: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 H. Elnaggar **</color> \\ Polarization and dichroism \\ **Powerpoints** \\ {{ :workshop:heidelberg:october_2022:hebatalla_elnaggar_x-ray_dichroism_.pdf | X-ray dichroism }} \\ |<color #000080>**Lecture A. Juhin **</color> \\ Density functional theory and K-edges \\ **Powerpoints** \\ {{ :workshop:heidelberg:october_2022:juhin_dft-kedge2022.pptx | Density functional theory for K-edges}} \\ |<color #000080>**Lecture M. W. Haverkort**</color> \\ Line widths and lifetimes Fluorescence decay, Auger decay and band-width \\ **Powerpoints** \\ {{ :workshop:heidelberg:october_2022:haverkort_interaction_with_continuum.pptx | Interaction of local correlated state with continuum states}} \\ | |
| |10:30 - 11:00 | ::: | <color #008000>**Coffee**</color> | <color #008000>**Coffee**</color> | <color #008000>**Coffee**</color> | <color #008000>**Coffee**</color> | <color #008000>**Coffee**</color> | | |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) \\ **Powerpoints** \\ PPT3 \\ **Tutorials** \\ {{ :workshop:heidelberg:october_2022:tutorial_tuesday_and_wednesday.zip | tutorials on crystal field theory, ligand field theory and Anderson impurity models, exemplified on NiO and many different experimental spectroscopy techniques }} \\ |<color #800000>**Hands-on tutorials**</color> \\ Polarization dependence and tensor formulation of XAS and NIXS \\ **Documentation** \\ Documentation5 \\ **Tutorials** \\ {{ :workshop:heidelberg:october_2022:tutorial_wednesday_morning.zip | How many different spectra can you measure as a function of polarisation at the Ni $L_{2,3}$ edge in NiO? (How many linear independent spectra do you need to describe all possible polarisations?) }} \\ |<color #800000>**Hands-on tutorials**</color> \\ Density functional theory calculation of NiO, ThO$_2$ and CrF$_4$: bands, DOS, Wannier functions \\ **Background literature** \\ We will use [[https://www.fplo.de | FPLO ]] a freely available DFT code for solids and molecules \\ **Powerpoints** \\ PPT7 \\ **Tutorials** \\ {{ :workshop:heidelberg:october_2022:tutorial_thursday_morning.zip | Many examples and problems you can work on using DFT and FPLO. With a great thanks to Deepa and Klaus Koepernik. }} \\ |<color #800000>**Hands-on tutorials**</color> \\ Line widths and lifetimes Fluorescence decay, Auger decay and band-width. Example on SrTiO$_3$ $L$ and $K$ edges. \\ **tutorials** \\ {{ :workshop:heidelberg:october_2022:tutorial_friday_morning.zip | FY and Auger decay examples at the Ti $L$ and $K$ edge.}} \\ | | |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** \\ {{ :workshop:heidelberg:october_2022:tutorial_tuesday_and_wednesday.zip | tutorials on crystal field theory, ligand field theory and Anderson impurity models, exemplified on NiO and many different experimental spectroscopy techniques }} \\ |<color #800000>**Hands-on tutorials**</color> \\ Polarization dependence and tensor formulation of XAS and NIXS \\ **Documentation** \\ Documentation5 \\ **Tutorials** \\ {{ :workshop:heidelberg:october_2022:tutorial_wednesday_morning.zip | How many different spectra can you measure as a function of polarisation at the Ni $L_{2,3}$ edge in NiO? (How many linear independent spectra do you need to describe all possible polarisations?) }} \\ |<color #800000>**Hands-on tutorials**</color> \\ Density functional theory calculation of NiO, ThO$_2$ and CrF$_4$: bands, DOS, Wannier functions \\ **Background literature** \\ We will use [[https://www.fplo.de | FPLO ]] a freely available DFT code for solids and molecules \\ **Tutorials** \\ {{ :workshop:heidelberg:october_2022:tutorial_thursday_morning.zip | Many examples and problems you can work on using DFT and FPLO. With a great thanks to Deepa and Klaus Koepernik. }} \\ |<color #800000>**Hands-on tutorials**</color> \\ Line widths and lifetimes Fluorescence decay, Auger decay and band-width. Example on SrTiO$_3$ $L$ and $K$ edges. \\ **Tutorials** \\ {{ :workshop:heidelberg:october_2022:tutorial_friday_morning.zip | FY and Auger decay examples at the Ti $L$ and $K$ edge.}} \\ | |
| |12:30 - 13:30 | ::: | <color #008000>**Lunch**</color> | <color #008000>**Lunch**</color> | <color #008000>**Lunch**</color> | <color #008000>**Lunch**</color> | <color #008000>**Lunch**</color> | | |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:october_2022:arrio-crystal-field-heidelberg2022.pdf | Crystal field in multi-electron 3d ions. Marie-Anne Arrio. }} \\ |<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:october_2022:crispy_python.zip | Python notebooks running Crispy }} \\ **Powerpoints** \\ {{ :workshop:heidelberg:october_2022:retegan_crispy_presentation.pptx | Crispy, a graphical interface }} \\ |<color #000080>**Lecture F. de Groot**</color> \\ Resonant inelastic x-ray scattering \\ **Powerpoints** \\ {{ :workshop:heidelberg:october_2022:frank_de_groot_heidelberg22_rixs.pptx | RIXS }} \\ |<color #000080>**Lecture M. W. Haverkort**</color> \\ Ab initio many-body techniques \\ **Powerpoints** \\ {{ :workshop:heidelberg:october_2022:haverkort_dft_to_tightbinding_ligandfield.pptx | From DFT to LFMT }} \\ | **Departure** | | |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:october_2022:arrio-crystal-field-heidelberg2022.pdf | Crystal field in multi-electron 3d ions. Marie-Anne Arrio. }} \\ |<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:october_2022:crispy_python.zip | Python notebooks running Crispy }} \\ **Powerpoints** \\ {{ :workshop:heidelberg:october_2022:retegan_crispy_presentation.pptx | Crispy, a graphical interface }} \\ |<color #000080>**Lecture F. de Groot**</color> \\ Resonant inelastic x-ray scattering \\ **Powerpoints** \\ {{ :workshop:heidelberg:october_2022:frank_de_groot_heidelberg22_rixs.pptx | RIXS }} \\ |<color #000080>**Lecture M. W. Haverkort**</color> \\ Ab initio many-body techniques \\ **Powerpoints** \\ {{ :workshop:heidelberg:october_2022:haverkort_dft_to_tightbinding_ligandfield.pptx | From DFT to LFMT }} \\ | **Departure** | |
| |15:00 - 15:30 | ::: | <color #008000>**Coffee**</color> | <color #008000>**Coffee**</color> | <color #008000>**Coffee**</color> | <color #008000>**Coffee**</color> | ::: | | |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. \\ **powerpoints** \\ PPT6 \\ **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> \\ 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}} \\ | ::: | |
| | | **Arrival** | | <color #800080>**Poster session**</color> \\ Time for the participants to present their own research. | | | ::: | | | | **Arrival** | | <color #800080>**Poster session**</color> \\ Time for the participants to present their own research. | | | ::: | |
| |18:00 - ... | | Free evening program | ::: | Free evening program | Free evening program | ::: | | |18:00 - ... | | Free evening program | ::: | Free evening program | Free evening program | ::: | |
