Cecam Exercises

Electronic Structure

• Electronic-structure calculations — by Jürgen Spitaler
• Density of states of hcp Be — by Dominik Legut

I/O and Templates

• Input-output and templating — by Christian Meisenbichler
• exciting@web — by Christian Meisenbichler

Cluster Expansion

• Cluster-expansion of TiAl — by Jürgen Spitaler

Structure Optimization

• Volume optimization for cubic systems — by Pasquale Pavone
• Structure optimization for cubic systems — by Pasquale Pavone
• Equation of state of elemental crystals — by Thomas Dengg

Elastic Constants

• Energy vs. strain calculations — by Pasquale Pavone
• Convergence test for elastic constants — by Dominik Legut
• ElaStic@exciting: Elastic-constants calculation — by Rostam Golesorkhtabar

Energy Functionals

• Exchange-correlation functionals — by Christian Meisenbichler & Thomas Dengg
• Van-der-Waals energy functional — by Dmitrii Nabok

Forces and Phonons

• Phonons at Γ in diamond-structure crystals — by Pasquale Pavone
• Phonons at X in diamond-structure crystals — by Pasquale Pavone

Linear response TDDFT

• Excited states from TDDFT — by Stephan Sagmeister

Excitonic effects via BSE

• Excited states from BSE — by Stephan Sagmeister

Magnetic properties

• Spin-Polarized Calculations for bcc Crystals — by Dominik Legut

Core Excitations via BSE

• X-ray absorption spectra using BSE — by Weine Olovsson & Stephan Sagmeister

XML

• XPath tutorial — by Christian Meisenbichler