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| workshop:heidelberg:october_2026:programme [2026/09/22 15:13] – Maurits W. Haverkort | workshop:heidelberg:october_2026:programme [2026/09/22 15:14] (current) – Maurits W. Haverkort |
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| |11:00 - 12:30 | ::: |<color #800000>**Hands-on tutorials**</color> \\ T.B.A. \\ **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 }}\\ | | |11:00 - 12:30 | ::: |<color #800000>**Hands-on tutorials**</color> \\ T.B.A. \\ **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> | | |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 Frank M.F. de Groot**</color> \\ To perform simulations of x-ray spectroscopies, it is useful to understand how experimental spectra are obtained. This lecture introduces core-level spectroscopies using x-rays and electrons, the basic interpretation of x-ray absorption spectra (XAS), and the main XAS detection methods: transmission, electron yield, and fluorescence yield. \\ **Powerpoints** \\ {{ :workshop:heidelberg:october_2026:heidelberg26_xray_spectroscopy.pptx | X-ray Spectroscopy: Overview and experimental aspects }} |<color #000080>**Lecture Frank M.F. de Groot**</color> \\ <color #000080></color> \\ Based on the atomic multiplet theory and crystal field theory, the 2p x-ray absorption spectral shape is explained, where we analyze the symmetry aspects of some XAS and X-MCD spectra. The effects of screening are discussed in the charge transfer multiplet theory of XAS and XPS spectral shapes. \\ **Powerpoints** \\ {{ :workshop:heidelberg:october_2026:heidelberg26_xasxps_multiplets.pptx | Interpretation of X-ray absorption and X-ray photoemission }} |<color #000080>**Lecture Michelangelo Tagliavini **</color> \\ Polarisation and geometry dependence, sum rules and tensor formulation in XAS and RIXS \\ **Powerpoints** \\ {{ :workshop:heidelberg:september_2024:haverkort_ab_initio_embedded_cluster_methods.pptx | |13:30 - 15:00 | ::: |<color #000080>** Lecture Frank M.F. de Groot**</color> \\ To perform simulations of x-ray spectroscopies, it is useful to understand how experimental spectra are obtained. This lecture introduces core-level spectroscopies using x-rays and electrons, the basic interpretation of x-ray absorption spectra (XAS), and the main XAS detection methods: transmission, electron yield, and fluorescence yield. \\ **Powerpoints** \\ {{ :workshop:heidelberg:october_2026:heidelberg26_xray_spectroscopy.pptx | X-ray Spectroscopy: Overview and experimental aspects }} |<color #000080>**Lecture Frank M.F. de Groot**</color> \\ Based on the atomic multiplet theory and crystal field theory, the 2p x-ray absorption spectral shape is explained, where we analyze the symmetry aspects of some XAS and X-MCD spectra. The effects of screening are discussed in the charge transfer multiplet theory of XAS and XPS spectral shapes. \\ **Powerpoints** \\ {{ :workshop:heidelberg:october_2026:heidelberg26_xasxps_multiplets.pptx | Interpretation of X-ray absorption and X-ray photoemission }} |<color #000080>**Lecture Michelangelo Tagliavini **</color> \\ Polarisation and geometry dependence, sum rules and tensor formulation in XAS and RIXS \\ **Powerpoints** \\ {{ :workshop:heidelberg:september_2024:haverkort_ab_initio_embedded_cluster_methods.pptx |
| | T.B.A. }} |<color #000080>**Lecture Maurits W. Haverkort **</color> \\ Ab initio many-body techniques \\ **Powerpoints** \\ {{ :workshop:heidelberg:september_2024:haverkort_ab_initio_embedded_cluster_methods.pptx | | T.B.A. }} |<color #000080>**Lecture Maurits 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 }} | **Departure** | | | DFT+MLFT and DFT+DMFT }} | **Departure** | |
