LabQSM

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

Getting Started

Machine setup and Training material

• Machine setup
• Training material

Link to Selected Laboratories

Module 0: The Unix environment (3h)

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

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

Module 2: DFT simulations of Molecules (6h)

• Electronic properties of isolated molecules