Program:
This course presents some basic features of the Quantum ESPRESSO ab-initio computational package. Quantum ESPRESSO (http://www.quantum-espresso.org/ )
is an integrated suite of Open-Source computer codes for electronic-structure calculations and materials modeling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials, and runs on almost every conceivable current computer architecture.
In the first part of the course a general description of the computational package is given, together with basic installation information, and illustrations of different applications (both at basic level and concerning recent research activities): electronic band structures and phonon dispersion curves of crystals and 2D materials, optimization of molecular structures, visualization of electron-charge density profiles,...
The second part is instead devoted to practical activity: the students will install the Quantum ESPRESSO package on their own computers and try to reproduce some of the applications presented in the first part. The acquisition of the basic competencies will be certified by a final exam (evaluation questionnaire).
- Enseignant: Pier Luigi Silvestrelli