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workshop:heidelberg:september_2018:programme [2018/08/01 15:30]
Maurits W. Haverkort
workshop:heidelberg:september_2018:programme [2018/09/27 22:23] (current)
Maurits W. Haverkort
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 ^        \\ <color #​E4E4E4>​------------------</​color> ​    ^ Sunday 9-23-2018 \\ <color #​E4E4E4>​---------------------------</​color>​ ^ Monday 9-24-2018 \\ <color #​E4E4E4>​---------------------------------</​color> ​ ^ Tuesday 9-25-2018 \\ <color #​E4E4E4>​---------------------------------</​color> ​ ^ Wednesday 9-26-2018 \\ <color #​E4E4E4>​---------------------------------</​color> ​ ^ Thursday 9-27-2018 \\ <color #​E4E4E4>​---------------------------------</​color> ​ ^ Friday 9-28-2018 \\ <color #​E4E4E4>​---------------------------------</​color> ​ ^ ^        \\ <color #​E4E4E4>​------------------</​color> ​    ^ Sunday 9-23-2018 \\ <color #​E4E4E4>​---------------------------</​color>​ ^ Monday 9-24-2018 \\ <color #​E4E4E4>​---------------------------------</​color> ​ ^ Tuesday 9-25-2018 \\ <color #​E4E4E4>​---------------------------------</​color> ​ ^ Wednesday 9-26-2018 \\ <color #​E4E4E4>​---------------------------------</​color> ​ ^ Thursday 9-27-2018 \\ <color #​E4E4E4>​---------------------------------</​color> ​ ^ Friday 9-28-2018 \\ <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 |<color #​000080>​**Lecture ​GLelong**</​color>​ \\ Experimental questions (why core level spectroscopy) ​ |<color #​000080>​**Lecture A. Juhin**</​color>​ \\ Polarization and dichroism|<​color #​000080>​**Lecture A. Juhin**</​color>​ \\ Density functional theory and K-edges ​ |<color #​000080>​**Lecture ​RGreen**</​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 ​Fde 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. WHaverkort**</​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) |<color #​800000>​**Hands-on tutorials**</​color>​ \\ X-ray spectroscopy of NiO in the crystal-field approximation (XAS, PES, RXD, NIXS, RIXS) |<color #​800000>​**Hands-on tutorials**</​color>​ \\ Polarization dependence and tensor formulation of XAS, RIXS and NIXS  |<color #​800000>​**Hands-on tutorials**</​color>​ \\ Density functional theory calculation of NiO: bands, DOS, Wannier functions ​ |<color #​800000>​**Hands-on tutorials**</​color>​ \\ Anderson impurity ​model XAS / cPES of metals ​|+|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 ​ |<color #​000080>​**MRetegan**</​color>​ \\ Calculations using Crispy, a graphical interface  ​|<color #​000080>​**Lecture ​Fde Groot**</​color>​ \\ Ligand field theory  ​|<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 Fde 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 ​MRetegan**</​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 ​ |<color #800000>**Hands-on tutorials**</​color> ​\\ Calculations using Crispy  ​|<color #​800000>​**Hands-on tutorials**</​color>​ \\ X-ray spectroscopy of NiO in the ligand-field approximation (XAS, PES, RXD, NIXS, RIXS)  |<color #​800000>​**Hands-on tutorials**</​color>​ \\ From DFT to MLFT  | ::: |+|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 }} | ::: |
 |  |  **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 | ::: |
  
 +
 +===== Posters =====
 +
 +Feel free to bring your poster on Monday morning and place it on one of the walls of our institute.
 +
 +  * **Ying Li** - Role of Hydrogen in the spin-orbital-entangled quantum liquid candidate H3LiIr2O6
 +  * **Abdul-Vakhab** - Observation of superparamagnetism in V:​(Bi,​Sb)2Te3 by means of XMCD
 +  * **Benjamin Katter** ​ - Orbital surface reconstruction on SrTiO3 studied with resonant x-ray reflectometry
 +  * **Michael Dettbarn** - Valence profiling of LaMnO3 by use of Crystal Field Theory
 +  * **Tamás Rozgonyi** - Theoretical investigation of functional Fe(II) complexes
 +  * **David Bracher** - Probing antiferromagnetic order in individual 3d transition metal oxide nanoparticles
 +  * **Abhishek Nag** - Looking at phonons in Cuprate chains using RIXS
 +  * **Gyory Vanko** - Laboratory X-ray Absorption Spectroscopy
 +  * **Steffen Backes** - Ab-initio theoretical spectroscopy from GW+DMFT
 +  * **Yi Lu** - When is FY equal to XAS
 +  * **Martin Braß** - Ab into calculation of the calorimetric electron capture spectrum of 163 Holmium
 +  * **Simon Heinze** - Calculation of the dynamics of a single Carbon atom
  
 ===== Table of contents ===== ===== Table of contents =====
 {{indexmenu>​.#​2|msort nsort}} {{indexmenu>​.#​2|msort nsort}}
  
 +###
 We would like to thank the [[http://​www.dfh-ufa.org|Universitė franco-allemande,​ Deutsch-Franzödische Hochschule]] for co-financing this workshop. ​ We would like to thank the [[http://​www.dfh-ufa.org|Universitė franco-allemande,​ Deutsch-Franzödische Hochschule]] for co-financing this workshop. ​
  
-{{ :​workshop:​heidelberg:​logo_dfh-ufa.jpg?​500 ​ }}+{{:​workshop:​heidelberg:​logo_dfh-ufa.jpg?​500}} 
 + 
 +### 
 + 
 +### 
 +The workshop is hosted at the Institute for Theoretical Physics, University Heidelberg 
 + 
 +{{:​workshop:​heidelberg:​september_2018:​itp8e.gif?​500}} ​    ​{{:​workshop:​heidelberg:​september_2018:​logo_neu_204x107.jpg?​300}} 
 +###
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