exciting Jupyter Tutorials

Together with the exciting neon release, we provide the first tutorials in an executable format using Jupyter notebooks. Before getting started, please follow the instructions specified in Installation of the excitingJupyter Tutorial Environment.

After downloading and compiling exciting, the tutorials can be found in the directory:

$EXCITINGROOT/tools/excitingjupyter/excitingjupyter

You can also view the tutorials or download the newest version of the notebooks by clicking on the  ⭳  buttons below.

Note: The colors of the input elements and attributes are reversed compared to those in the Wikidot tutorials. As such, elements are shown using the color green and attributes using the color blue within the Jupyter notebooks.

The plots generated within the interactive notebooks can be viewed using Jupyter by navigating to the respective running directory and clicking on the PNG files created by running the plot scripts.

Tutorials describing basic features are indicated by【b】.

Tutorials describing advanced features are indicated by【a】.

 READ BEFORE STARTING

【b】 Installation of the excitingJupyter Tutorial Environment 
【b】 Download and compile exciting 

 GETTING STARTED

【b】 How to start an exciting calculation  ⭳
【b】 Simple convergence tests  ⭳
【b】 Electronic band-structure and density of states  ⭳
【a】 Understanding the exciting species files

GROUND STATE

 METHODS:

【b】 Exchange-correlation functionals  ⭳
【b】 How to visualize Kohn-Sham states  ⭳
【b】 Spin-polarized calculations for bcc Fe  ⭳
【b】 Spin-orbit coupling  ⭳
【a】 Hybrid-functional calculations  ⭳
【a】 Exact-exchange calculations  ⭳
【a】 Van-der-Waals corrections  ⭳
【a】 Dipole correction for surface calculations  ⭳
【a】 DFT-1/2  ⭳
【a】 Low dimensional systems  ⭳

 ELECTRONIC PROPERTIES:

【a】 Fermi surface visualization  ⭳
【a】 Spin-texture calculation  ⭳

 LATTICE DYNAMICS:

【b】 Phonons at Γ in diamond-structure crystals  ⭳
【b】 Phonons at X in diamond-structure crystals  ⭳

EXCITED STATES

 GW:

【b】 Electronic band structure from GW  ⭳

 BSE:

【b】 Excited states from BSE  ⭳
【a】 Exciton analysis and visualization  ⭳
【a】 X-ray absorption spectra using BSE  ⭳
【a】 X-ray emission spectra  ⭳
【a】 q-dependent BSE calculations  ⭳
【a】 Additive screening for interface systems  ⭳
【a】 Optical spectra from fastBSE  ⭳

 TDDFT:

【b】 Excited states from TDDFT  ⭳
【b】 Real-time TDDFT  ⭳
【a】 q-dependent TDDFT  ⭳
【a】 Many-body kernels for TDDFT calculations  ⭳
【a】 Simulating pump-probe spectroscopy with RT-TDDFT  ⭳
【a】 Studying higher-harmonic generation using RT-TDDFT  ⭳
【a】 Real-time TDDFT combined with Molecular Dynamics  ⭳

 ADDITIONAL FEATURES

【a】 Transport properties using the Boltzmann equation  ⭳
【a】 Magneto-optical Kerr effect (MOKE)  ⭳
【a】 Second-harmonic generation  ⭳

 TOOLS AND PACKAGES

【b】 Basic usage of excitingtools  ⭳
【a】 Cluster expansion using the CELL tool: Tutorials page
【a】 FAIRmat Tutorial: FAIR electronic-structure data in NOMAD
【a】 FAIRmat Video Tutorial: Excited-states calculations in NOMAD 

 PLOTTING TOOLS

【b】 The Python Script "plot.band_structure"
【b】 The Python Script "plot.dos"
【b】 The Python Script "plot.files"
【a】 The Python Script "plot.spintext"
【a】 The Python Script "plot.multitask"