This is the homepage for the hands-on tutorial Laboratory of Quantum Simulation of Materials (LabQSM), a university (master-level) class on electronic structure methods, with a particular focus on density functional theory (DFT).
Starting from 2016/2017, this training material has been extensively used in Master degree in Physics of the University of Modena and Reggio Emilia (UniMoRe), fall terms.
Authors and credits: Andrea Ferretti and Daniele Varsano
Machine setup and Training material
Link to Selected Laboratories
Module 0: The Unix environment (3h)
Module 1: Basic DFT calculations and Convergences (9h)
- Structural and electronic properties of semiconductors and metals
- Non self-consistent calculations: Band structures and Density Of States