Introduction in Computational Modeling of Materials

• Vangelis Harmandaris (CaSToRC CyI)

Room: Andreas Mouskos Seminar Room This session offers a broad introduction to the foundational principles of materials science, focusing on how the interplay between structure, chemistry, and processing determines material properties. It emphasizes the powerful collaboration between experimental methods and computational modeling, with case studies in semiconductors, energy materials, and quantum systems illustrating these concepts. A special focus will be placed on the role of high-performance computing (HPC) in accelerating discovery, enabling the simulation of complex systems.

Basics of Electronic Structure Theory for Solids

• Marios Zacharias (CaSToRC CyI)

Room: Andreas Mouskos Seminar Room This session provides a practical introduction to Density-Functional Theory (DFT) for crystalline materials, covering essential concepts such as the Kohn-Sham equations, Brillouin zone sampling, electronic band structures and density of states (DOS), pseudopotentials, and exchange-correlation functionals. The theoretical framework is directly connected to experimentally measurable quantities, including effective masses, dielectric response, and phonons.

Basics of Quantum Espresso

• Marios Zacharias (CaSToRC CyI)

Room: Andreas Mouskos Seminar Room This hands-on session offers a practical orientation to Quantum Espresso, guiding participants through the structure of input and output files, the selection of appropriate pseudopotentials, and the setup of key parameters such as energy cutoffs and k-point meshes. It covers the differences between self-consistent (SCF) and non-self-consistent (NSCF) runs, structural relaxations, and convergence testing. Along the way, we’ll highlight common pitfalls and share best practices to help participants perform robust and reliable calculations on HPC systems.

Hands-on Exercises: SCF Convergence tests, Electronic Band Structure Calculations, Optical Absorption, and Phonons

• Marios Zacharias (CaSToRC CyI)
• Nikolaos Patsalidis (CaSToRC CyI)

Room: Andreas Mouskos Seminar Room 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.