Tutorials for exciting Boron

README: How to set environment variables for tutorials scripts REMINDER: exciting is always using atomic units (Hartree, Bohr, etc.)!

• Specific Tutorials referring to the main new features of boron-10 are available here.

Getting Started

• Download and compile exciting
• How to start an exciting calculation
• Simple convergence tests

Electronic Structure

• Electronic-structure calculations
• How to visualize Kohn-Sham states

Structure Optimization

• Volume optimization for cubic systems
• Simple examples of structure optimization
• General lattice optimization

Molecules

• How to run calculations for simple molecules

Time-Dependent DFT

• Excited states from TDDFT
• q-dependent TDDFT

Energy Functionals

• Exchange-correlation functionals
• Exact exchange calculations
• Van-der-Waals energy functional

GW Method

• Electronic bandstructure from GW

Bethe-Salpether Equation

• Excited states from BSE
• TDDFT calculations with different kernels
• X-ray absorption spectra using BSE

Phonons and Thermal Properties

• Phonons at Γ in diamond-structure crystals
• Phonons at X in diamond-structure crystals
• Phonon properties of diamond-structure crystals
• Thermal expansion of diamond-structure crystals
• How to visualize phonons

Elastic Properties

• Energy vs. strain calculations
• ElaStic@exciting: Elastic-constants calculation
• How to calculate the stress tensor

Magnetic Properties

• Spin-polarized calculations

Raman Scattering

• Calculation of Raman spectra

Application-Oriented Tutorials

• Calculation of STM spectra
• Magneto-optical Kerr effect (MOKE)
• Fermi surface plot
• Second-harmonic generation

Insights in exciting / Documentation

• Hints on compiling exciting
• XML and exciting data format

exciting Species Files

• Understanding exciting species files