Tutorials

Here, atomic units (Hartree, Bohr, etc.) are always used!

Tutorials describing basic features are indicated by【b】

Tutorials describing advanced features are indicated by【a】

Together with the exciting neon release, we provide the first tutorials in an executable format using Jupyter notebooks.

Click here to explore this new feature.

 READ BEFORE STARTING

【b】 Download and compile exciting
【b】 How to set environment variables for tutorial scripts

 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⬤

 ELECTRONIC PROPERTIES:

【a】 Wannier functions for interpolation in reciprocal space
【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
【a】 How to calculate the stress tensor

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

 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】 How to calculate first-order Raman spectra
【a】 Graphene: From the ground state to excitations

 ADDITIONAL FEATURES

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

 TOOLS AND PACKAGES

【a】 ElaStic@exciting: How to calculate elastic constants
【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.py"
【b】 The python script "PLOT-dos.py"
【b】 The python script "PLOT-files.py"
【a】 The python script "PLOT-spintext.py"
【a】 The python script "PLOT-multitask.py"