Tutorials for exciting Beryllium

README: Tutorial scripts and environment variables REMINDER: exciting is always using atomic units (Hartree, Bohr, etc.)!

Getting Started

• How to start an exciting calculation
• Simple convergence tests

Electronic Structure

• Electronic-structure calculations

Structure Optimization

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

Molecules

• How to run calculations for simple molecules

Elastic Constants

• Energy vs. strain calculations
• ElaStic@exciting: Elastic-constants calculation

Energy Functionals

• Exchange-correlation functionals
• Exact exchange calculations

Magnetic Properties

• Spin-polarized calculations

GW Method

• Electronic bandstructure from GW

Time-Dependent DFT

• Excited states from TDDFT

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 make animated movies of phonons

Soon Available:

• Excited states from BSE
• X-ray absorption spectra using BSE
• q-dependent TDDFT
• XML and exciting Data Format
• Calculation of STM spectra
• Magneto-optical Kerr effect (MOKE)
• Fermi surface plot
• Second-harmonic generation