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| workshop:heidelberg:october_2026:programme [2026/10/08 22:54] – Update Crispy talk Marius Retegan | workshop:heidelberg:october_2026:programme [2026/10/08 22:54] (current) – And the month Marius Retegan |
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| | 9:00 - 10:30 | ::: |<color #000080>**Lecture Robert Green **</color> \\ One Hamiltonian, Many Approximations: An Introduction to Embedded Methods ((**Monday 9:00 - Robert Green** Solving the full Hamiltonian of a correlated solid is hopeless, but core-level spectroscopy is local, and that suggests a way forward: treat a small region exactly and replace the rest of the crystal by an effective environment. Using NiO as a running example, this lecture builds up the hierarchy from atomic multiplets through crystal-field, ligand-field and Anderson impurity models to DMFT, showing that they are all the same Hamiltonian with an increasingly faithful description of that environment.)) \\ **Powerpoints** \\ {{ :workshop:heidelberg:october_2026:green_quanty2026_monday_morning.pptx |One Hamiltonian, | | 9:00 - 10:30 | ::: |<color #000080>**Lecture Robert Green **</color> \\ One Hamiltonian, Many Approximations: An Introduction to Embedded Methods ((**Monday 9:00 - Robert Green** Solving the full Hamiltonian of a correlated solid is hopeless, but core-level spectroscopy is local, and that suggests a way forward: treat a small region exactly and replace the rest of the crystal by an effective environment. Using NiO as a running example, this lecture builds up the hierarchy from atomic multiplets through crystal-field, ligand-field and Anderson impurity models to DMFT, showing that they are all the same Hamiltonian with an increasingly faithful description of that environment.)) \\ **Powerpoints** \\ {{ :workshop:heidelberg:october_2026:green_quanty2026_monday_morning.pptx |One Hamiltonian, |
| Many Approximations}} |<color #000080>**Lecture Marie-Anne Arrio **</color> \\ Atomic Multiplet theory and Crystal field Multi-electron ions ((**Tuesday 9:00 - Marie-Anne Arrio** The open 3d or 4f shell of a transition-metal or rare-earth ion determines many of its chemical and physical properties. This lecture first builds the free-ion Hamiltonian: the Coulomb interaction expressed through Slater integrals, the resulting spectroscopic terms, and spin-orbit coupling, including the two open shells created by a core hole. It then places the ion in a crystal, using point-group symmetry to derive crystal-field splittings and Tanabe-Sugano diagrams, with spin crossover as an example. Finally, a magnetic field is added to show how the crystal field shapes magnetic moments, paramagnetic susceptibility and magnetic anisotropy.)) \\ **Powerpoints** \\ {{ :workshop:heidelberg:october_2026:arrio-atom-crystal-field-heidelberg-2026.pdf | Atomic physics and crystal fields}}| <color #000080>**Lecture Robert Green **</color> \\ Beyond One Site: Multi-site Effects in Core-Level Spectroscopy ((**Wednesday 9:00 - Robert Green** The single-site models of the first two days assume that a transition-metal ion's neighbours act only as a bath. This lecture shows what happens when that assumption breaks down. Double-cluster models capture intersite charge fluctuations and bond disproportionation in negative charge-transfer perovskite nickelates, and Anderson impurity models with a band-like bath explain the dispersing charge-transfer features in the RIXS of NiO. | Many Approximations}} |<color #000080>**Lecture Marie-Anne Arrio **</color> \\ Atomic Multiplet theory and Crystal field Multi-electron ions ((**Tuesday 9:00 - Marie-Anne Arrio** The open 3d or 4f shell of a transition-metal or rare-earth ion determines many of its chemical and physical properties. This lecture first builds the free-ion Hamiltonian: the Coulomb interaction expressed through Slater integrals, the resulting spectroscopic terms, and spin-orbit coupling, including the two open shells created by a core hole. It then places the ion in a crystal, using point-group symmetry to derive crystal-field splittings and Tanabe-Sugano diagrams, with spin crossover as an example. Finally, a magnetic field is added to show how the crystal field shapes magnetic moments, paramagnetic susceptibility and magnetic anisotropy.)) \\ **Powerpoints** \\ {{ :workshop:heidelberg:october_2026:arrio-atom-crystal-field-heidelberg-2026.pdf | Atomic physics and crystal fields}}| <color #000080>**Lecture Robert Green **</color> \\ Beyond One Site: Multi-site Effects in Core-Level Spectroscopy ((**Wednesday 9:00 - Robert Green** The single-site models of the first two days assume that a transition-metal ion's neighbours act only as a bath. This lecture shows what happens when that assumption breaks down. Double-cluster models capture intersite charge fluctuations and bond disproportionation in negative charge-transfer perovskite nickelates, and Anderson impurity models with a band-like bath explain the dispersing charge-transfer features in the RIXS of NiO. |
| )) \\ **Powerpoints** \\ {{ :workshop:heidelberg:october_2026:green_quanty2026_wednesday_morning.pptx | Beyond single site}} |<color #000080>**Lecture Sina Shokri and Kevin Ackermann **</color> \\ DFT based calculations \\ ((**Thursday 9:00 Kevin Ackerman and Sina Shokri** An introduction to Kohn-Sham density functional theory and its use for spectroscopic applications. Practical consideration when DFT might be sufficient and when not. Followed by a hands-on introduction to FPLO for the example of fcc Al, laying the groundwork for the Wannier downfolding and DFT+DMFT sessions thereafter.))\\ **Powerpoints** \\ {{ :workshop:heidelberg:october_2026:dft_101.pdf |DFT 101}} |<color #000080>**Lecture Marius Retegan**</color> \\ Calculations using Crispy, a graphical interface \\ **Codes** \\ [[https://crispy.esrf.fr|Crispy, a graphical interface]] \\ **Powerpoints** \\ {{ :workshop:heidelberg:september_2026:retegan_crispy_2026.pptx | Crispy, a graphical interface }} | | )) \\ **Powerpoints** \\ {{ :workshop:heidelberg:october_2026:green_quanty2026_wednesday_morning.pptx | Beyond single site}} |<color #000080>**Lecture Sina Shokri and Kevin Ackermann **</color> \\ DFT based calculations \\ ((**Thursday 9:00 Kevin Ackerman and Sina Shokri** An introduction to Kohn-Sham density functional theory and its use for spectroscopic applications. Practical consideration when DFT might be sufficient and when not. Followed by a hands-on introduction to FPLO for the example of fcc Al, laying the groundwork for the Wannier downfolding and DFT+DMFT sessions thereafter.))\\ **Powerpoints** \\ {{ :workshop:heidelberg:october_2026:dft_101.pdf |DFT 101}} |<color #000080>**Lecture Marius Retegan**</color> \\ Calculations using Crispy, a graphical interface \\ **Codes** \\ [[https://crispy.esrf.fr|Crispy, a graphical interface]] \\ **Powerpoints** \\ {{ :workshop:heidelberg:october_2026:retegan_crispy_2026.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> | | |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> \\ A deep dive: Material realistic calculations of correlated electron systems. Band-structure, photo-electron spectroscopy, and x-ray absorption. \\ **Tutorials** \\ {{ :workshop:heidelberg:october_2026:06_dynamical_mean_field_theory.zip |DMFT of NiO, ground-state XAS and cPES}} \\ {{ :workshop:heidelberg:october_2026:01_introduction_to_quanty.zip | Introduction to Quanty}} |<color #800000>**Hands-on tutorials**</color> \\ Atomic multiplet theory. Crystal field theory, Ligand field theory. Ground-state calculations and temperature (Boltzmann statistics). Magnetic susceptibility. \\ **Tutorials** \\ {{ :workshop:heidelberg:october_2026:03_atomic_physics.zip |Atomic physics}} \\ {{ :workshop:heidelberg:october_2026:04_crystal_field_theory.zip | Crystal-field theory}} \\ {{ :workshop:heidelberg:october_2026:05_ligand_field_theory.zip | Ligand-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) \\ **Tutorials** \\ {{ :workshop:heidelberg:october_2026:08_materials.zip | Many spectroscopy examples on NiO}} |<color #800000>**Hands-on tutorials**</color> \\ DFT calculations using FPLO. Convergence, band-structure and partial density of states compared to PES, ARPES and K-edge XAS \\ **Tutorials** \\ {{ :workshop:heidelberg:october_2026:07_dft_based_calculations.zip | Density functional theory with FPLO and post processing with Quanty}} \\ {{ :workshop:heidelberg:october_2026:fplo_gettingstarted_handson.pdf | Getting started with FPLO}} |<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> \\ A deep dive: Material realistic calculations of correlated electron systems. Band-structure, photo-electron spectroscopy, and x-ray absorption. \\ **Tutorials** \\ {{ :workshop:heidelberg:october_2026:06_dynamical_mean_field_theory.zip |DMFT of NiO, ground-state XAS and cPES}} \\ {{ :workshop:heidelberg:october_2026:01_introduction_to_quanty.zip | Introduction to Quanty}} |<color #800000>**Hands-on tutorials**</color> \\ Atomic multiplet theory. Crystal field theory, Ligand field theory. Ground-state calculations and temperature (Boltzmann statistics). Magnetic susceptibility. \\ **Tutorials** \\ {{ :workshop:heidelberg:october_2026:03_atomic_physics.zip |Atomic physics}} \\ {{ :workshop:heidelberg:october_2026:04_crystal_field_theory.zip | Crystal-field theory}} \\ {{ :workshop:heidelberg:october_2026:05_ligand_field_theory.zip | Ligand-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) \\ **Tutorials** \\ {{ :workshop:heidelberg:october_2026:08_materials.zip | Many spectroscopy examples on NiO}} |<color #800000>**Hands-on tutorials**</color> \\ DFT calculations using FPLO. Convergence, band-structure and partial density of states compared to PES, ARPES and K-edge XAS \\ **Tutorials** \\ {{ :workshop:heidelberg:october_2026:07_dft_based_calculations.zip | Density functional theory with FPLO and post processing with Quanty}} \\ {{ :workshop:heidelberg:october_2026:fplo_gettingstarted_handson.pdf | Getting started with FPLO}} |<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 }}\\ | |
