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workshop:heidelberg:october_2019:programme [2019/09/02 13:04]
Maurits W. Haverkort
workshop:heidelberg:october_2019:programme [2019/10/11 10:25] (current)
Maurits W. Haverkort
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 ^        \\ <color #​E4E4E4>​------------------</​color> ​    ^ Sunday 6-10-2019 \\ <color #​E4E4E4>​---------------------------</​color>​ ^ Monday 7-10-2019 \\ <color #​E4E4E4>​---------------------------------</​color> ​ ^ Tuesday 8-10-2019 \\ <color #​E4E4E4>​---------------------------------</​color> ​ ^ Wednesday 9-10-2019 \\ <color #​E4E4E4>​---------------------------------</​color> ​ ^ Thursday 10-10-2019 \\ <color #​E4E4E4>​---------------------------------</​color> ​ ^ Friday 11-10-2019 \\ <color #​E4E4E4>​---------------------------------</​color> ​ ^ ^        \\ <color #​E4E4E4>​------------------</​color> ​    ^ Sunday 6-10-2019 \\ <color #​E4E4E4>​---------------------------</​color>​ ^ Monday 7-10-2019 \\ <color #​E4E4E4>​---------------------------------</​color> ​ ^ Tuesday 8-10-2019 \\ <color #​E4E4E4>​---------------------------------</​color> ​ ^ Wednesday 9-10-2019 \\ <color #​E4E4E4>​---------------------------------</​color> ​ ^ Thursday 10-10-2019 \\ <color #​E4E4E4>​---------------------------------</​color> ​ ^ Friday 11-10-2019 \\ <color #​E4E4E4>​---------------------------------</​color> ​ ^
-| 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** \\  \\ **Powerpoints** \\ \\  |<color #​000080>​**Lecture F. de Groot**</​color>​ \\ Charge transfer multiplet theory (Ligand field theory) and core level spectroscopy \\ **Background literature** \\ \\ **Powerpoints** \\ \\ **Codes** \\ [[http://​www.anorg.chem.uu.nl/​CTM4XAS/​|CTM4XAS]] \\ [[http://​www.anorg.chem.uu.nl/​CTM4XAS/​Updates/​latestversions.html|CTM4DOC]]\\ [[https://​git.science.uu.nl/​P.Zimmermann/​Quanty4RIXS/​tree/​master|Quanty4RIXS]] \\  |<color #​000080>​**Lecture A. Juhin**</​color>​ \\ Density functional theory and K-edges ​\\ **Background literature** \\ \\ **Powerpoints** \\ \\ |<color #​000080>​**Lecture A. Juhin**</​color>​ \\ Polarization and dichroism ​\\ **Background literature** \\ \\ **Powerpoints** \\  |<color #​000080>​**Lecture M. W. Haverkort**</​color>​ \\ Multi-scale modelling of RIXS. \\ **Background literature** \\  \\ **Powerpoints** ​\\ |+| 9:00 - 10:30 | ::: |<color #​000080>​**Lecture F. de Groot **</​color>​ \\ Introduction to core level spectroscopy and theoretical models. \\ **Background literature** \\ //Core Level Spectroscopy//​ Frank de Groot and Akio Kotani \\ {{ :​workshop:​heidelberg:​october_2019:​thesis_degroot_1991.pdf | X-ray absorption of transition metal oxides - PhD. thesis Frank de Groot }} \\ **Powerpoints** \\ {{ :​workshop:​heidelberg:​october_2019:​heidelberg19_XAS.pptx | X-ray Absorption Spectroscopy }} \\  |<color #​000080>​**Lecture F. de Groot**</​color>​ \\ Introduction to core level spectroscopy ​and theoretical models. ​\\ **Background literature** \\ //Core Level Spectroscopy//​ Frank de Groot and Akio Kotani ​\\ **Powerpoints** \\ {{ :​workshop:​heidelberg:​october_2019:​heidelberg19_RIXS.pptx | X-ray Absorption Spectroscopy }} \\ **Codes** \\ [[http://​www.anorg.chem.uu.nl/​CTM4XAS/​|CTM4XAS]] \\ [[http://​www.anorg.chem.uu.nl/​CTM4XAS/​Updates/​latestversions.html|CTM4DOC]]\\ [[https://​git.science.uu.nl/​P.Zimmermann/​Quanty4RIXS/​tree/​master|Quanty4RIXS]] \\  |<color #​000080>​**Lecture A. Juhin**</​color>​ \\ Density functional theory and K-edges \\ **Powerpoints** \\ {{ :​workshop:​heidelberg:​october_2019:​kedge-heidelberg-2019.pdf | K-edge spectroscopy }} \\ |<color #​000080>​**Lecture A. Juhin**</​color>​ \\ Polarization and dichroism \\ **Powerpoints** \\ {{:​workshop:​heidelberg:​october_2019:​polarization-dichroismv2019.pdf |Polarization and dichroism}} ​ \\ |<color #​000080>​**Lecture M. W. Haverkort**</​color>​ \\ Multi-scale modelling of RIXS. \\ **Powerpoints** \\ {{:​workshop:​heidelberg:​october_2019:​haverkort_multiscale_RIXS.pptx |Multiscale modelling of RIXS and effective operators}} ​\\ |
 |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, Self energy) \\ **Background literature** ​ \\ [[https://​www.lua.org/​manual/​5.2/​| Lua Reference Manual ]] \\ **Powerpoints** \\  \\ **Tutorials** \\ \\ |<color #​800000>​**Hands-on tutorials**</​color>​ \\ Ligand field theory ​ \\ **Powerpoints** \\  \\ **Tutorials** \\ \\ |<color #​800000>​**Hands-on tutorials**</​color>​ \\ Density functional theory calculation of NiO and CrF<​sub>​4</​sub>​: bands, DOS, Wannier functions, Molecular orbitals, ligand orbitals ​\\ **Tutorials** \\ \\  |<color #​800000>​**Hands-on tutorials**</​color>​ \\ Polarization dependence and tensor formulation of XAS, RIXS and NIXS \\ **Tutorials** \\  |<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** \\ {{ :​workshop:​heidelberg:​october_2019:​tutorials_friday_morning.zip | Tutorials calculating dispersive magnetic excitations }} \\ |
 |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** \\ \\ **Powerpoints ** \\  \\ |<color #​000080>​**Lecture M. Retegan**</​color>​ \\ Calculations using Crispy, a graphical interface \\ **Codes** \\ [[http://​www.esrf.eu/​computing/​scientific/​crispy/​index.html|Crispy]] ​ \\ **Powerpoints** \\  |<color #​000080>​**Lecture M. W. Haverkort**</​color>​ \\ Ab initio many-body techniques \\ **Background literature** \\ \\ **Powerpoints** ​\\ |<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** \\  \\ **powerpoints** \\  \\ **tutorials** \\ \\ |<color #​800000>​**Hands-on tutorials**</​color>​ \\ Calculations using Crispy \\ **Tutorials** \\  |<color #​800000>​**Hands-on tutorials**</​color>​ \\ From DFT to MLFT \\ **powerpoints** \\ \\ **tutorials** \\ |<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 ​ \\ **tutorials** \\ {{ :​workshop:​heidelberg:​october_2019:​tutorials_thursday_afternoon.zip | tutorial on models beyond multiplet ligand field theory }} \\  | ::: |
 |  |  **Arrival** ​ | | | | | ::: | |  |  **Arrival** ​ | | | | | ::: |
 |18:00 - ... | | Free evening program | <color #​800080>​**Poster session**</​color>​ \\ Time for the participants to present their own research. | Free evening program | Free evening program | ::: | |18:00 - ... | | Free evening program | <color #​800080>​**Poster session**</​color>​ \\ Time for the participants to present their own research. | Free evening program | Free evening program | ::: |
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