Tutorials for exciting Carbon

REMINDER: exciting is always using atomic units (Hartree, Bohr, etc.)!

README BEFORE STARTING:

• How to set environment variables for tutorial scripts

[Guidelines for "HoW exciting! 2016" participants]

• Special guidelines for "HoW exciting! 2016" participants

MAIN FEATURES:

Getting Started

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

Kohn-Sham 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

Energy Functionals

• Exchange-correlation functionals

Elastic Properties

• Energy vs. strain calculations

Phonons and Thermal Properties

• Phonons at Γ in diamond-structure crystals
• Phonons at X in diamond-structure crystals
• Phonon properties of diamond-structure crystals

Optical Spectroscopy Using Time-Dependent DFT

• Excited states from TDDFT

Quasiparticles Bandstructure

• Electronic bandstructure from GW

Excitons and Optical Spectra

• Excited states from BSE
• Exciton analysis and visualization

Core Spectroscopy

• X-ray absorption spectra using BSE

Raman Scattering

• Calculation of Raman spectra

Magnetic Properties

• Spin-polarized calculations

[ADVANCED]

ADVANCED:

Ground State & Excitations

• Graphene: From the ground state to excitations

Energy Functionals

• Exact-exchange calculations
• Van-der-Waals corrections
• Hybrid-functional calculations
• DFT-1/2

Elastic Properties

• How to calculate the stress tensor

Phonons and Thermal Properties

• How to visualize phonons

Optical Excitations Using TDDFT

• q-dependent TDDFT
• Many-body kernels for TDDFT calculations

Additional Features

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

[TOOLS]

SUBSIDIARY TOOLS AND PACKAGES:

• ElaStic@exciting: How to calculate elastic constants
• LayerOptics tutorial
• How to use the NOMAD Repository

[WHAT YOU SHOULD KNOW ABOUT]

WHAT YOU SHOULD KNOW ABOUT:

exciting Species Files

• Understanding the exciting species files

Insights in exciting / Documentation

• XML and exciting data format