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| workshop:heidelberg:september_2024:programme [2024/04/23 15:15] – Maurits W. Haverkort | workshop:heidelberg:september_2024:programme [2024/04/23 16:06] – Maurits W. Haverkort |
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| |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 ]] \\ **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 \\ | |
| |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: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** | |
| |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. \\ **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}} \\ | ::: | |
