Tutorials for exciting Boron
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Getting Started
Electronic Structure
Structure Optimization
- Volume optimization for cubic systems
- Simple examples of structure optimization
- General lattice optimization
Molecules
Elastic Properties
- Energy vs. strain calculations
- ElaStic@exciting: Elastic-constants calculation
- How to calculate the stress tensor
Energy Functionals
Magnetic Properties
GW Method
Time-Dependent DFT
Bethe-Salpether Equation
- Excited states from BSE SA
- TDDFT calculations with different kernels SA
- X-ray absorption spectra using BSE SA
Phonons and Thermal Properties
- Phonons at Γ in diamond-structure crystals SA
- Phonons at X in diamond-structure crystals SA
- Phonon properties of diamond-structure crystals SA
- Thermal expansion of diamond-structure crystals SA
- How to visualize phonons SA
Raman Scattering
Application-Oriented Tutorials
- Calculation of STM spectra SA
- Magneto-optical Kerr effect (MOKE) SA
- Fermi surface plot SA
- Second-harmonic generation SA
Insights in exciting / Documentation
exciting Species Files
