exciting alpha sodium Jupyter Tutorials

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

$EXCITINGROOT/tools/excitingjupyter/excitingjupyter

You can access the detailed input reference here. You can also download these tutorials in an executable Jupyter notebook soon! 

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

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 OPTIMIZATION:

【b】 Volume optimization for cubic systems ⬤
【b】 Simple examples of structure optimization ⬤
【b】 General lattice optimization ⬤

MOLECULES:

【b】 How to run calculations for simple molecules

LATTICE DYNAMICS:

【b】 Phonons at Γ in diamond-structure crystals
【b】 Phonons at X in diamond-structure crystals
【b】 Lattice dynamics of diamond and zincblende-structure crystals
【b】 Born effective charges of zincblende-structure crystals
【a】 How to visualize phonons

ELASTIC PROPERTIES:

【b】 Energy vs. strain calculations

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

OTHERS:

【a】 Graphene: from groundstate to excitatitons

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"