LabQSM

This is the homepage for the hands-on tutorial Laboratory of Quantum Simulation of Materials (LabQSM) held by Andrea Ferretti and Daniele Varsano, 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.

Getting Started

Machine setup Training material

Link to Selected Laboratories

Lecture 0: The Unix environment

• Warming up with Unix commands
• Scripting
• Plotting and visualization tools

Lecture 1: Basic DFT calculations and Convergences

• Structural and electronic properties of semiconductors and metals
• Non self-consistent calculations: Band structures and Density Of States