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exciting
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HoW exciting! 2023
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Home
About
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exciting
Input reference
Species reference
Other packages
Tutorials
Team
References
Events
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HoW exciting! 2023
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exciting
a full-potential all-electron package implementing linearized augmented planewave methods
Download
Forum
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"