Tutorials for exciting Nitrogen

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! 2018" participants]

• Special guidelines for "HoW exciting! 2018" participants

[Guidelines for "exciting Shanghai School 2018" participants]

• Special guidelines for "exciting Shanghai School 2018" 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

Energy Functionals

• Exchange-correlation functionals

Structure Optimization

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

Molecules

• How to run calculations for simple molecules

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

Quasiparticle Band Structure

• Electronic band structure from GW

Excitons and Optical Spectra

• Excited states from BSE
• Exciton analysis and visualization

Core Spectroscopy

• X-ray absorption spectra using BSE

Optical Spectroscopy Using Time-Dependent DFT

• Excited states from TDDFT

Raman Scattering

• How to calculate first-order Raman spectra

Magnetic Properties

• Spin-polarized calculations

[ADVANCED]

ADVANCED:

2D Materials

• Graphene: From the ground state to excitations

Energy Functionals

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

Wannier interpolation

• Wannier functions for interpolation in reciprocal space

Elastic Properties

• How to calculate the stress tensor

Phonon Advanced Properties

• How to visualize phonons

Electronic Transport

• Transport properties using the Boltzmann equation

Optical Excitations Using TDDFT

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

Loss Spectra Using BSE

• q-dependent BSE calculations

Additional Features

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

[TOOLS]

SUBSIDIARY TOOLS AND PACKAGES:

• ElaStic@exciting: How to calculate elastic constants
• A tutorial on OpenDFT
• Cluster expansion using the CELL tool
• How to use the NOMAD Repository
• How to use the NOMAD Encyclopedia

[WHAT YOU SHOULD KNOW ABOUT]

WHAT YOU SHOULD KNOW ABOUT:

exciting Species Files

• Understanding the exciting species files