Speakers
Prof.
Marios Zacharias
(CaSToRC CyI)Dr
Nikolaos Patsalidis
(CaSToRC CyI)
Description
This guided session walks participants through key workflows using Quantum Espresso, starting with convergence testing of total energy. It then covers SCF and NSCF calculations, including band structure plotting, followed by the computation of optical absorption from the dielectric function. Finally, participants will explore phonon dispersion calculations using Density Functional Perturbation Theory (DFPT). By the end of the session, attendees will leave with working input files, reproducible scripts, and a practical checklist for validating results, equipping them to confidently apply these methods in their own research.
