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Program

Our workshop in Heidelberg will be from Monday morning the 7-th of October 2019 to Friday the 11-th at lunch time. The program includes alternating theory sessions with lectures and hands-on tutorials. We expect participants to arrive on Sunday evening (or Monday morning early) and leave on Friday.


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Sunday 6-10-2019
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Monday 7-10-2019
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Tuesday 8-10-2019
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Wednesday 9-10-2019
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Thursday 10-10-2019
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Friday 11-10-2019
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9:00 - 10:30 Lecture F. de Groot
Introduction to core level spectroscopy and theoretical models.
Background literature
Core Level Spectroscopy Frank de Groot and Akio Kotani
X-ray absorption of transition metal oxides - PhD. thesis Frank de Groot
Powerpoints
X-ray Absorption Spectroscopy
Lecture F. de Groot
Introduction to core level spectroscopy and theoretical models.
Background literature
Core Level Spectroscopy Frank de Groot and Akio Kotani
Powerpoints
X-ray Absorption Spectroscopy
Codes
CTM4XAS
CTM4DOC
Quanty4RIXS
Lecture A. Juhin
Density functional theory and K-edges
Powerpoints
K-edge spectroscopy
Lecture A. Juhin
Polarization and dichroism
Powerpoints
Polarization and dichroism
Lecture M. W. Haverkort
Multi-scale modelling of RIXS.
Powerpoints
Multiscale modelling of RIXS and effective operators
10:30 - 11:00 Coffee Coffee Coffee Coffee Coffee
11:00 - 12:30 Hands-on tutorials
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
Lua Reference Manual
Powerpoints
Introduction to Quanty
Introduction to Many Body Physics
Coulomb repulsion
Crystal fields
Spin-orbit coupling
Tutorials
tutorials introduction to many body physics and atomic multiplets using quanty
Hands-on tutorials
Ligand field theory. Similar calculations as done on Monday afternoon with the difference of using Ligand field theory instead of crystal field theory.
Powerpoints
different types of spectroscopy talk 1
different types of spectroscopy talk 2
Tutorials
tutorials calculations using ligand field theory.
Hands-on tutorials
Density functional theory calculation of NiO and CrF$_4$: bands, DOS, Wannier functions
Documentation
FPLO documentation
FPLO Wannier function documentation
Tutorials
see the afternoon session
External Tutorials
FPLO tutorials by Klaus Koepernik and Deepa Kasinathan

Hands-on tutorials
Polarization dependence and tensor formulation of XAS, RIXS and NIXS
Background literature
XAS as a tensor
handwritten notes response functions - classical
handwritten notes response functions - two level system
handwritten notes response functions - dissipation and time domain
Phys. Rev. B 82, 094403 (2010) Symmetry analysis of magneto-optical effects
Powerpoints
XAS as a tensor
Tutorials
Tutorials calculating spectroscopy with polarisation dependence
Hands-on tutorials
Multi-scale modelling of RIXS. Magnon dispersion in NiO and EuO as seen with RIXS
tutorials
Tutorials calculating dispersive magnetic excitations
12:30 - 13:30 Lunch Lunch Lunch Lunch Lunch
13:30 - 15:00 Lecture M.-A. Arrio
Crystal-field theory and multiplets
Background literature
Introduction to ligand field theory by Carl J. Ballhausen
Powerpoints
Crystal-field in multi-electron ions
Lecture M. Retegan
Calculations using Crispy, a graphical interface
Codes
Crispy
Powerpoints
Crispy tutorial
Lecture M. W. Haverkort
Ab initio many-body techniques
Powerpoints
Some examples of band-structures, Wannier functions and resulting ligand-field theory models
part 1 and
part 2
R. Green
Double clusters. Band-structure effects in XAS and RIXS. Spectroscopy of metals, from excitons to resonances
Powerpoints
Models beyond MLFT
Departure
15:00 - 15:30 Coffee Coffee Coffee Coffee
15:30 - 17:00 Hands-on tutorials
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
different types of spectroscopy talk 1
different types of spectroscopy talk 2
tutorials
tutorials ground-state and spectroscopy calculations using crystal field theory
Hands-on tutorials
Calculations using Crispy
Tutorials
continuation from the session before the coffee brake
Hands-on tutorials
From DFT to MLFT
powerpoints
From DFT to MLFT
tutorials
LDA+MLFT for NiO and CrF4
tutorial including the DFT results - you do not need FPLO to run these
Hands-on tutorials
Double cluster and Anderson impurity models
tutorials
tutorial on models beyond multiplet ligand field theory
Arrival
18:00 - … Free evening program Poster session
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.

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