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 term.

Getting Started

In order to go through this tutorial you need to have access to a Unix/Linux machine, where you can run Unix terminals. Software-wise, one needs the following:

• One quantum engine, i.e. a software able to run quantum mechanical DFT simulations. Here we consider Quantum ESPRESSO (QE). During this class we'll be using QE-v6.5, though any version newer that 6.0 would do.
• Structure visualization and builders: applications like XcrySDen or VESTA(QE compatible structure visualization) and Avogadro (molecular editor) will be used in the more advanced part of the class.

• General purpose scientific plotting tools. At least one of the following SW should be available: (XM)Grace, Gnuplot, or python with matplotlib support.

Several options are available:

• (A) exploit the Quantum Mobile virtual machine (VM);
• (B) connect to existing machines, compliant with the class, as provided by the tutors
• (C) install your own machine

Using Quantum Mobile

Quantum mobile is a ready-to-go VM, thought to provide all MaX flagship codes (incl QE) together with AiiDA seamlessly integrated in a plug-and-play linux (Ubuntu) environment. Quantum Mobile is available on the MaterialsCloud portal.

Step by step installation:

• Download the latest version of Quantum Mobile, following the link here: https://github.com/marvel-nccr/quantum-mobile/wiki. By doing this you'll obtain a VM image.
• If not available, install VirtualBox to run the Quantum Mobile VM.
• Double click on the Quantum Mobile to start the VM.
• At this point, you should see a virtualised Ubuntu OS. By opening a terminal you'll see that pw.x (and the other required executables) are available. Among others, all executables from the QE distribution, XcrySDen, Grace, gnuplot, and python are all pre-installed.
• Further information about Quantum Mobile installation can be found here: https://github.com/marvel-nccr/quantum-mobile/releases/.

Install the needed software in your own machine

If you want to use your desktop or laptop, be sure you have the following software installed:

• Quantum ESPRESSO package
• Structure visualization software (XcrySDen XcrySDen or VESTA
• A molecular editor (e.g. Avogadro)
• General purpose scientific plotting tools. At least one of the following SW should be available: (XM)Grace, Gnuplot, or python with matplotlib support.

Lesson 1

• Warming up with Unix commands
• bash scripting