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| workshop:heidelberg:october_2019:programme [2019/10/09 20:03] – Maurits W. Haverkort | workshop:heidelberg:october_2019:programme [2019/10/10 13:29] – 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_2019:haverkort_intro_quanty.pptx |Introduction to Quanty}} \\ {{:workshop:heidelberg:october_2019:haverkort_intro_many_body.pptx |Introduction to Many Body Physics}} \\ {{:workshop:heidelberg:october_2019:haverkort_coulomb_repulsion.pptx |Coulomb repulsion}} \\ {{:workshop:heidelberg:october_2019:haverkort_crystalfield_expansion_renormalized_sphericalharmonics.pptx |Crystal fields}} \\ {{:workshop:heidelberg:october_2019:haverkort_spin-orbit.pptx |Spin-orbit coupling}} \\ **Tutorials** \\ {{ :workshop:heidelberg:october_2019:tutorial_monday_morning.zip | tutorials introduction to many body physics and atomic multiplets using quanty }} \\ |<color #800000>**Hands-on tutorials**</color> \\ Ligand field theory. Similar calculations as done on Monday afternoon with the difference of using Ligand field theory instead of crystal field theory. \\ **Powerpoints** \\ {{ :workshop:heidelberg:october_2019:different_types_of_spectroscopy_and_theory_talk_1.pptx | different types of spectroscopy talk 1 }} \\ {{ :workshop:heidelberg:october_2019:different_types_of_spectroscopy_and_theory_talk_2.pptx | different types of spectroscopy talk 2 }} \\ **Tutorials** \\ {{ :workshop:heidelberg:october_2019:tutorial_tuesday_morning.zip | tutorials calculations using ligand field theory.}} \\ |<color #800000>**Hands-on tutorials**</color> \\ Density functional theory calculation of NiO and CrF$_4$: bands, DOS, Wannier functions \\ **Documentation** \\ {{ :workshop:heidelberg:october_2019:doc.zip | FPLO documentation}} \\ {{ :workshop:heidelberg:october_2019:wandoc.zip | FPLO Wannier function documentation}} \\ **Tutorials** \\ see the afternoon session \\ **External Tutorials** \\ {{ :workshop:heidelberg:october_2019:fplo_tutorials.zip | FPLO tutorials by Klaus Koepernik and Deepa Kasinathan}} \\ \\ |<color #800000>**Hands-on tutorials**</color> \\ Polarization dependence and tensor formulation of XAS, RIXS and NIXS \\ **Background literature** \\ {{ :workshop:heidelberg:october_2019:polarization_dependence_as_a_tensor.pdf | XAS as a tensor }} \\ {{ :workshop:heidelberg:october_2019:response_functions_classical.pdf | handwritten notes response functions - classical }} \\ {{ :workshop:heidelberg:october_2019:response_functions_two_level_system.pdf | handwritten notes response functions - two level system }} \\ {{ :workshop:heidelberg:october_2019:response_functions_dissipation_and_time_domain.pdf | handwritten notes response functions - dissipation and time domain }} \\ [[https://doi.org/10.1103/PhysRevB.82.094403|Phys. Rev. B 82, 094403 (2010) Symmetry analysis of magneto-optical effects]] \\ **Powerpoints** \\ {{ :workshop:heidelberg:october_2019:xas_as_conductivity_tensor.pptx | XAS as a tensor }} \\ **Tutorials** \\ {{ :workshop:heidelberg:october_2019:tutorial_thursday_morning.zip | Tutorials calculating spectroscopy with polarisation dependence }} \\ |<color #800000>**Hands-on tutorials**</color> \\ Multi-scale modelling of RIXS. Magnon dispersion in NiO and EuO as seen with RIXS \\ **tutorials** \\ \\ | | |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_2019:haverkort_intro_quanty.pptx |Introduction to Quanty}} \\ {{:workshop:heidelberg:october_2019:haverkort_intro_many_body.pptx |Introduction to Many Body Physics}} \\ {{:workshop:heidelberg:october_2019:haverkort_coulomb_repulsion.pptx |Coulomb repulsion}} \\ {{:workshop:heidelberg:october_2019:haverkort_crystalfield_expansion_renormalized_sphericalharmonics.pptx |Crystal fields}} \\ {{:workshop:heidelberg:october_2019:haverkort_spin-orbit.pptx |Spin-orbit coupling}} \\ **Tutorials** \\ {{ :workshop:heidelberg:october_2019:tutorial_monday_morning.zip | tutorials introduction to many body physics and atomic multiplets using quanty }} \\ |<color #800000>**Hands-on tutorials**</color> \\ Ligand field theory. Similar calculations as done on Monday afternoon with the difference of using Ligand field theory instead of crystal field theory. \\ **Powerpoints** \\ {{ :workshop:heidelberg:october_2019:different_types_of_spectroscopy_and_theory_talk_1.pptx | different types of spectroscopy talk 1 }} \\ {{ :workshop:heidelberg:october_2019:different_types_of_spectroscopy_and_theory_talk_2.pptx | different types of spectroscopy talk 2 }} \\ **Tutorials** \\ {{ :workshop:heidelberg:october_2019:tutorial_tuesday_morning.zip | tutorials calculations using ligand field theory.}} \\ |<color #800000>**Hands-on tutorials**</color> \\ Density functional theory calculation of NiO and CrF$_4$: bands, DOS, Wannier functions \\ **Documentation** \\ {{ :workshop:heidelberg:october_2019:doc.zip | FPLO documentation}} \\ {{ :workshop:heidelberg:october_2019:wandoc.zip | FPLO Wannier function documentation}} \\ **Tutorials** \\ see the afternoon session \\ **External Tutorials** \\ {{ :workshop:heidelberg:october_2019:fplo_tutorials.zip | FPLO tutorials by Klaus Koepernik and Deepa Kasinathan}} \\ \\ |<color #800000>**Hands-on tutorials**</color> \\ Polarization dependence and tensor formulation of XAS, RIXS and NIXS \\ **Background literature** \\ {{ :workshop:heidelberg:october_2019:polarization_dependence_as_a_tensor.pdf | XAS as a tensor }} \\ {{ :workshop:heidelberg:october_2019:response_functions_classical.pdf | handwritten notes response functions - classical }} \\ {{ :workshop:heidelberg:october_2019:response_functions_two_level_system.pdf | handwritten notes response functions - two level system }} \\ {{ :workshop:heidelberg:october_2019:response_functions_dissipation_and_time_domain.pdf | handwritten notes response functions - dissipation and time domain }} \\ [[https://doi.org/10.1103/PhysRevB.82.094403|Phys. Rev. B 82, 094403 (2010) Symmetry analysis of magneto-optical effects]] \\ **Powerpoints** \\ {{ :workshop:heidelberg:october_2019:xas_as_conductivity_tensor.pptx | XAS as a tensor }} \\ **Tutorials** \\ {{ :workshop:heidelberg:october_2019:tutorial_thursday_morning.zip | Tutorials calculating spectroscopy with polarisation dependence }} \\ |<color #800000>**Hands-on tutorials**</color> \\ Multi-scale modelling of RIXS. Magnon dispersion in NiO and EuO as seen with RIXS \\ **tutorials** \\ \\ | |
| |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_2019:arrio_crystal-field_heidelberg_2019.pptx | Crystal-field in multi-electron ions }} \\ |<color #000080>**Lecture M. Retegan**</color> \\ Calculations using Crispy, a graphical interface \\ **Codes** \\ [[http://www.esrf.eu/computing/scientific/crispy/index.html|Crispy]] \\ **Powerpoints** \\ {{ :workshop:heidelberg:october_2019:crispy_tutorial.pptx | Crispy tutorial }} \\ |<color #000080>**Lecture M. W. Haverkort**</color> \\ Ab initio many-body techniques \\ **Powerpoints** \\ Some examples of band-structures, Wannier functions and resulting ligand-field theory models \\ {{ :workshop:heidelberg:october_2019:haverkort_dft_to_tightbinding_ligandfield_part1.pptx | part 1}} and \\ {{ :workshop:heidelberg:october_2019:haverkort_dft_to_tightbinding_ligandfield_part2.pptx | part 2}} \\ |<color #000080>**R. Green**</color> \\ Double clusters. Band-structure effects in XAS and RIXS. Spectroscopy of metals, from excitons to resonances \\ **Powerpoints** \\ | **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_2019:arrio_crystal-field_heidelberg_2019.pptx | Crystal-field in multi-electron ions }} \\ |<color #000080>**Lecture M. Retegan**</color> \\ Calculations using Crispy, a graphical interface \\ **Codes** \\ [[http://www.esrf.eu/computing/scientific/crispy/index.html|Crispy]] \\ **Powerpoints** \\ {{ :workshop:heidelberg:october_2019:crispy_tutorial.pptx | Crispy tutorial }} \\ |<color #000080>**Lecture M. W. Haverkort**</color> \\ Ab initio many-body techniques \\ **Powerpoints** \\ Some examples of band-structures, Wannier functions and resulting ligand-field theory models \\ {{ :workshop:heidelberg:october_2019:haverkort_dft_to_tightbinding_ligandfield_part1.pptx | part 1}} and \\ {{ :workshop:heidelberg:october_2019:haverkort_dft_to_tightbinding_ligandfield_part2.pptx | part 2}} \\ |<color #000080>**R. Green**</color> \\ Double clusters. Band-structure effects in XAS and RIXS. Spectroscopy of metals, from excitons to resonances \\ **Powerpoints** \\ {{ :workshop:heidelberg:october_2019:models_beyond_mlft.pptx | Models beyond MLFT}} \\ | **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** \\ //Introduction to ligand field theory// by Carl J. Ballhausen \\ **powerpoints** \\ {{ :workshop:heidelberg:october_2019:different_types_of_spectroscopy_and_theory_talk_1.pptx | different types of spectroscopy talk 1 }} \\ {{ :workshop:heidelberg:october_2019:different_types_of_spectroscopy_and_theory_talk_2.pptx | different types of spectroscopy talk 2 }} \\ **tutorials** \\ {{ :workshop:heidelberg:october_2019:tutorial_monday_afternoon.zip | tutorials ground-state and spectroscopy calculations using 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> \\ From DFT to MLFT \\ **powerpoints** \\ {{ :workshop:heidelberg:october_2019:dfttomlft.pdf | From DFT to MLFT }} \\ **tutorials** \\ {{ :workshop:heidelberg:october_2019:tutorialdfttomlft.zip | LDA+MLFT for NiO and CrF4}} \\ {{ :workshop:heidelberg:october_2019:tutorialdfttomlftwithresults.zip | tutorial including the DFT results - you do not need FPLO to run these }} \\ |<color #800000>**Hands-on tutorials**</color> \\ Double cluster and Anderson impurity models \\ **powerpoints** \\ \\ **tutorials** \\ \\ | ::: | | |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** \\ //Introduction to ligand field theory// by Carl J. Ballhausen \\ **powerpoints** \\ {{ :workshop:heidelberg:october_2019:different_types_of_spectroscopy_and_theory_talk_1.pptx | different types of spectroscopy talk 1 }} \\ {{ :workshop:heidelberg:october_2019:different_types_of_spectroscopy_and_theory_talk_2.pptx | different types of spectroscopy talk 2 }} \\ **tutorials** \\ {{ :workshop:heidelberg:october_2019:tutorial_monday_afternoon.zip | tutorials ground-state and spectroscopy calculations using 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> \\ From DFT to MLFT \\ **powerpoints** \\ {{ :workshop:heidelberg:october_2019:dfttomlft.pdf | From DFT to MLFT }} \\ **tutorials** \\ {{ :workshop:heidelberg:october_2019:tutorialdfttomlft.zip | LDA+MLFT for NiO and CrF4}} \\ {{ :workshop:heidelberg:october_2019:tutorialdfttomlftwithresults.zip | tutorial including the DFT results - you do not need FPLO to run these }} \\ |<color #800000>**Hands-on tutorials**</color> \\ Double cluster and Anderson impurity models \\ **powerpoints** \\ \\ **tutorials** \\ \\ | ::: | |
