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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 08:49] – Maurits W. Haverkort
@@ Line 6: / Line 6: @@
 ^        \\ <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>  |
-|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** \\  \\ |
 |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>  | ::: |
-|15:30 - 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**  | | | | | ::: |
 |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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