| Both sides previous revisionPrevious revisionNext revision | Previous revisionLast revisionBoth sides next revision |
| workshop:heidelberg:september_2018:programme [2018/09/27 08:06] – Maurits W. Haverkort | workshop:heidelberg:september_2018:programme [2018/09/27 22:23] – Maurits W. Haverkort |
|---|
| | 9:00 - 10:30 | ::: |<color #000080>**Lecture F. de Groot**</color> \\ Introduction to core level spectroscopy and theoretical models. Spectroscopy types, edges, level of theory \\ **Background literature** \\ {{:workshop:heidelberg:september_2018:heidelberg_background_term_symbols_and_hunds_rule.pdf| Term symbols and Hunds rule}} \\ **Powerpoints** \\ {{ :workshop:heidelberg:september_2018:heidelberg18_introxas.pptx | Introduction to x-ray absorption }} \\ **Codes** \\ [[http://www.anorg.chem.uu.nl/CTM4XAS/|CTM4XAS]] |<color #000080>**Lecture F. de Groot**</color> \\ Experimental questions (why core level spectroscopy) - Ligand field theory - Charge transfer and RIXS \\ **Powerpoints** \\ {{ :workshop:heidelberg:september_2018:heidelberg18_rixs.pptx | Introduction to resonant inelastic x-ray scattering }} \\ **Codes** \\ [[https://git.science.uu.nl/P.Zimmermann/Quanty4RIXS/tree/master|Quanty4RIXS]] |<color #000080>**Lecture A. Juhin**</color> \\ Polarization and dichroism \\ **Powerpoints** \\ {{ :workshop:heidelberg:september_2018:polarization-dichroism.pdf | Polarisation and dichroism }} |<color #000080>**Lecture A. Juhin**</color> \\ Density functional theory and K-edges |<color #000080>**Lecture M. W. Haverkort**</color> \\ Double clusters. Band-structure effects in XAS and RIXS. Spectroscopy of metals, from excitons to resonances | | | 9:00 - 10:30 | ::: |<color #000080>**Lecture F. de Groot**</color> \\ Introduction to core level spectroscopy and theoretical models. Spectroscopy types, edges, level of theory \\ **Background literature** \\ {{:workshop:heidelberg:september_2018:heidelberg_background_term_symbols_and_hunds_rule.pdf| Term symbols and Hunds rule}} \\ **Powerpoints** \\ {{ :workshop:heidelberg:september_2018:heidelberg18_introxas.pptx | Introduction to x-ray absorption }} \\ **Codes** \\ [[http://www.anorg.chem.uu.nl/CTM4XAS/|CTM4XAS]] |<color #000080>**Lecture F. de Groot**</color> \\ Experimental questions (why core level spectroscopy) - Ligand field theory - Charge transfer and RIXS \\ **Powerpoints** \\ {{ :workshop:heidelberg:september_2018:heidelberg18_rixs.pptx | Introduction to resonant inelastic x-ray scattering }} \\ **Codes** \\ [[https://git.science.uu.nl/P.Zimmermann/Quanty4RIXS/tree/master|Quanty4RIXS]] |<color #000080>**Lecture A. Juhin**</color> \\ Polarization and dichroism \\ **Powerpoints** \\ {{ :workshop:heidelberg:september_2018:polarization-dichroism.pdf | Polarisation and dichroism }} |<color #000080>**Lecture A. Juhin**</color> \\ Density functional theory and K-edges |<color #000080>**Lecture M. W. Haverkort**</color> \\ Double clusters. Band-structure effects in XAS and RIXS. Spectroscopy of metals, from excitons to resonances | |
| |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) \\ **Background literature** \\ [[https://www.lua.org/manual/5.2/| Lua Reference Manual ]] \\ **Powerpoints** \\ {{:workshop:heidelberg:september_2018:haverkort_intro_quanty.pptx |Introduction to Quanty}} \\ {{:workshop:heidelberg:september_2018:haverkort_intro_many_body.pptx |Introduction to Many Body Physics}} \\ {{:workshop:heidelberg:september_2018:haverkort_coulomb_repulsion.pptx |Coulomb repulsion}} \\ {{:workshop:heidelberg:september_2018:haverkort_crystalfield_expansion_renormalized_sphericalharmonics.pptx |Crystal fields}} \\ **Tutorials** \\ {{ :workshop:heidelberg:september_2018:tutorial_monday_morning.zip | tutorials introduction to many body physics and atomic multiplets using quanty }} |<color #800000>**Hands-on tutorials**</color> \\ X-ray spectroscopy of NiO in the crystal-field approximation (XAS, PES, RXD, NIXS, RIXS) \\ **Powerpoints** \\ {{ :workshop:heidelberg:september_2018:different_types_of_spectroscopy_and_theory_talk_1.pptx | different types of spectroscopy talk 1 }} \\ {{ :workshop:heidelberg:september_2018:different_types_of_spectroscopy_and_theory_talk_2.pptx | different types of spectroscopy talk 2 }} \\ **Tutorials** \\ {{ :workshop:heidelberg:september_2018:tutorial_tuesday_morning.zip | tutorials NiO crystal field approximation}} |<color #800000>**Hands-on tutorials**</color> \\ Polarization dependence and tensor formulation of XAS, RIXS and NIXS \\ **Tutorials** \\ {{ :workshop:heidelberg:september_2018:tutorial_wednesday_morning.zip | tutorials polarisation dependence and tensor formulation of XAS and RIXS (linear and quadratic response functions) }} |<color #800000>**Hands-on tutorials**</color> \\ Density functional theory calculation of NiO: bands, DOS, Wannier functions \\ **Documentation** \\ {{ :workshop:heidelberg:september_2018:fplo_documentation.zip | FPLO documentation}} \\ {{ :workshop:heidelberg:september_2018:fplo_wannier_functions_documentation.zip | FPLO Wannier function documentation}} \\ **Tutorials** \\ see the afternoon session \\ **External Tutorials** \\ {{ :workshop:heidelberg:september_2018:fplo_tutorials.zip | FPLO tutorials by Klaus Koepernik and Deepa Kasinathan}} \\ |<color #800000>**Hands-on tutorials**</color> \\ Double cluster | | |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) \\ **Background literature** \\ [[https://www.lua.org/manual/5.2/| Lua Reference Manual ]] \\ **Powerpoints** \\ {{:workshop:heidelberg:september_2018:haverkort_intro_quanty.pptx |Introduction to Quanty}} \\ {{:workshop:heidelberg:september_2018:haverkort_intro_many_body.pptx |Introduction to Many Body Physics}} \\ {{:workshop:heidelberg:september_2018:haverkort_coulomb_repulsion.pptx |Coulomb repulsion}} \\ {{:workshop:heidelberg:september_2018:haverkort_crystalfield_expansion_renormalized_sphericalharmonics.pptx |Crystal fields}} \\ **Tutorials** \\ {{ :workshop:heidelberg:september_2018:tutorial_monday_morning.zip | tutorials introduction to many body physics and atomic multiplets using quanty }} |<color #800000>**Hands-on tutorials**</color> \\ X-ray spectroscopy of NiO in the crystal-field approximation (XAS, PES, RXD, NIXS, RIXS) \\ **Powerpoints** \\ {{ :workshop:heidelberg:september_2018:different_types_of_spectroscopy_and_theory_talk_1.pptx | different types of spectroscopy talk 1 }} \\ {{ :workshop:heidelberg:september_2018:different_types_of_spectroscopy_and_theory_talk_2.pptx | different types of spectroscopy talk 2 }} \\ **Tutorials** \\ {{ :workshop:heidelberg:september_2018:tutorial_tuesday_morning.zip | tutorials NiO crystal field approximation}} |<color #800000>**Hands-on tutorials**</color> \\ Polarization dependence and tensor formulation of XAS, RIXS and NIXS \\ **Tutorials** \\ {{ :workshop:heidelberg:september_2018:tutorial_wednesday_morning.zip | tutorials polarisation dependence and tensor formulation of XAS and RIXS (linear and quadratic response functions) }} |<color #800000>**Hands-on tutorials**</color> \\ Density functional theory calculation of NiO: bands, DOS, Wannier functions \\ **Documentation** \\ {{ :workshop:heidelberg:september_2018:fplo_documentation.zip | FPLO documentation}} \\ {{ :workshop:heidelberg:september_2018:fplo_wannier_functions_documentation.zip | FPLO Wannier function documentation}} \\ **Tutorials** \\ see the afternoon session \\ **External Tutorials** \\ {{ :workshop:heidelberg:september_2018:fplo_tutorials.zip | FPLO tutorials by Klaus Koepernik and Deepa Kasinathan}} \\ |<color #800000>**Hands-on tutorials**</color> \\ Double cluster and Anderson impurity models \\ **tutorials** \\ {{ :workshop:heidelberg:september_2018:tutorial_friday_morning.zip | Example of a double cluster calculation and of an Anderson impurity calculation for RIXS }} | |
| |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 \\ **Powerpoints ** \\ {{ :workshop:heidelberg:september_2018:arrio-crystal-field-heidelberg2018.pdf | lecture slides}} \\ |<color #000080>**Lecture F. de Groot**</color> \\ Atomic multiplets and XPS \\ **Powerpoints** \\ {{ :workshop:heidelberg:september_2018:heidelberg18_xps_ctm4doc.pptx | XPS and CTM4DOC}} \\ **Codes** \\ [[http://www.anorg.chem.uu.nl/CTM4XAS/Updates/latestversions.html|CTM4DOC]] |<color #000080>**Lecture M. Retegan**</color> \\ Calculations using Crispy, a graphical interface \\ **Codes** \\ [[http://www.esrf.eu/computing/scientific/crispy/index.html|Crispy]] |<color #000080>**M. W. Haverkort**</color> \\ Ab initio many-body techniques | **Departure** | | |13:30 - 15:00 | ::: |<color #000080>**Lecture M.-A. Arrio**</color> \\ Crystal-field theory and multiplets \\ **Powerpoints ** \\ {{ :workshop:heidelberg:september_2018:arrio-crystal-field-heidelberg2018.pdf | lecture slides}} \\ |<color #000080>**Lecture F. de Groot**</color> \\ Atomic multiplets and XPS \\ **Powerpoints** \\ {{ :workshop:heidelberg:september_2018:heidelberg18_xps_ctm4doc.pptx | XPS and CTM4DOC}} \\ **Codes** \\ [[http://www.anorg.chem.uu.nl/CTM4XAS/Updates/latestversions.html|CTM4DOC]] |<color #000080>**Lecture M. Retegan**</color> \\ Calculations using Crispy, a graphical interface \\ **Codes** \\ [[http://www.esrf.eu/computing/scientific/crispy/index.html|Crispy]] |<color #000080>**M. W. Haverkort**</color> \\ Ab initio many-body techniques \\ **Powerpoints** \\ {{ :workshop:heidelberg:september_2018:haverkort_dft_to_tightbinding_ligandfield.pptx | From density functional theory via tight binding and Wannier functions to multiplet ligand field theory }} | **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> \\ Ground-state calculations: Energy level diagram, finite temperature, magnetic susceptibility of NiO in the crystal-field approximation \\ **Background literature** \\ [[physics_chemistry:point_groups:| Tables of Crystal-field potentials in the different point-groups ]] \\ **powerpoints** \\ {{ :workshop:heidelberg:september_2018:haverkort_spin-orbit.pptx | The size of spin orbit coupling and some other background on spin-orbit interaction }} \\ **tutorials** \\ {{ :workshop:heidelberg:september_2018:tutorial_monday_afternoon.zip | tutorials crystal field theory, temperature and magnetism }} \\ |<color #800000>**Hands-on tutorials**</color> \\ X-ray spectroscopy of NiO in the ligand-field approximation (XAS, PES, RXD, NIXS, RIXS) \\ **Tutorials** \\ {{ :workshop:heidelberg:september_2018:tutorial_tuesday_afternoon.zip | tutorials NiO Ligand field approximation }} |<color #800000>**Hands-on tutorials**</color> \\ Calculations using Crispy |<color #800000>**Hands-on tutorials**</color> \\ From DFT to MLFT \\ **powerpoints** \\ {{ :workshop:heidelberg:september_2018:dfttomlft.pdf | From DFT to MLFT }} \\ **tutorials** \\ {{ :workshop:heidelberg:september_2018:tutorialdfttomlft_website.zip | LDA+MLFT for NiO and CrF4}} \\ {{ :workshop:heidelberg:september_2018:tutorial_thursday_dfttomlft.zip | tutorial including the DFT results - you do not need FPLO to run these }} | ::: | | |15:30 - 17:00 | ::: |<color #800000>**Hands-on tutorials**</color> \\ Ground-state calculations: Energy level diagram, finite temperature, magnetic susceptibility of NiO in the crystal-field approximation \\ **Background literature** \\ [[physics_chemistry:point_groups:| Tables of Crystal-field potentials in the different point-groups ]] \\ **powerpoints** \\ {{ :workshop:heidelberg:september_2018:haverkort_spin-orbit.pptx | The size of spin orbit coupling and some other background on spin-orbit interaction }} \\ **tutorials** \\ {{ :workshop:heidelberg:september_2018:tutorial_monday_afternoon.zip | tutorials crystal field theory, temperature and magnetism }} \\ |<color #800000>**Hands-on tutorials**</color> \\ X-ray spectroscopy of NiO in the ligand-field approximation (XAS, PES, RXD, NIXS, RIXS) \\ **Tutorials** \\ {{ :workshop:heidelberg:september_2018:tutorial_tuesday_afternoon.zip | tutorials NiO Ligand field approximation }} |<color #800000>**Hands-on tutorials**</color> \\ Calculations using Crispy |<color #800000>**Hands-on tutorials**</color> \\ From DFT to MLFT \\ **powerpoints** \\ {{ :workshop:heidelberg:september_2018:dfttomlft.pdf | From DFT to MLFT }} \\ **tutorials** \\ {{ :workshop:heidelberg:september_2018:tutorialdfttomlft_website.zip | LDA+MLFT for NiO and CrF4}} \\ {{ :workshop:heidelberg:september_2018:tutorial_thursday_dfttomlft.zip | tutorial including the DFT results - you do not need FPLO to run these }} | ::: | |
