Tutorials for exciting Neon


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】

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

【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


【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】 Wannier functions for interpolation in reciprocal space
【a】 Fermi surface visualization
【a】 Spin-texture calculation


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


【b】 How to run calculations for simple molecules


【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


【b】 Energy vs. strain calculations
【a】 How to calculate the stress tensor

☛ 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


【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


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

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

【a】 ElaStic@exciting: How to calculate elastic constants
【a】 Cluster expansion using the CELL package: Tutorials page
【a】 FAIRmat Tutorial: FAIR electronic-structure data in NOMAD
【a】 FAIRmat Video Tutorial: Excited-states calculations in NOMAD

【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"

Unless otherwise stated, the content of this page is licensed under Creative Commons Attribution-ShareAlike 3.0 License