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This is the homepage for the hands-on tutorial '''Laboratory of Quantum Simulation of Materials''' (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).
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.
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
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== Getting Started ==
== 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.
=== Machine setup and Training material ===
Software-wise, one needs the following:
* [[Getting Started#Machine setup| Machine setup]]
* One '''quantum engine''', i.e. a software able to run quantum mechanical DFT simulations. Here we consider [http://www.quantum-espresso.org Quantum ESPRESSO] (QE). During this class we'll be using QE-v6.5, though any version newer that 6.0 would do.
* [[Getting Started#Training material| Training material]]
* '''Structure visualization and builders''': applications like [http://www.xcrysden.org XcrySDen] (QE compatible structure visualization) and [https://avogadro.cc 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: [https://plasma-gate.weizmann.ac.il/Grace/ (XM)Grace], [http://www.gnuplot.info Gnuplot], or python with [https://matplotlib.org 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 [https://www.materialscloud.org/work/quantum-mobile available] on the [https://www.materialscloud.org MaterialsCloud] portal.
== Link to Selected Laboratories ==


Step by step installation:
=== Module 0: The Unix environment (3h)===
* Download the latest version of Quantum Mobile, following the link here: [https://github.com/marvel-nccr/quantum-mobile/wiki https://github.com/marvel-nccr/quantum-mobile/wiki]. By doing this you'll obtain a VM image.
* [[Warming up with Unix commands]]
* If not available, install [https://www.virtualbox.org VirtualBox] to run the Quantum Mobile VM.
* [[Scripting]]
* Double click on the Quantum Mobile to start the VM.
* [[Plotting and visualization tools]]
* 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/ https://github.com/marvel-nccr/quantum-mobile/releases/].


=== Connecting to existing machines ===
=== 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]]


=== Install your own machine ===
=== Module 2: DFT simulations of Molecules (6h) ===
*[[Electronic properties of isolated molecules]]


If you want to use your desktop or laptop, be sure you have the following software installed:
=== Module 3: Low dimensional structures (6h) ===


* [http://www.quantum-espresso.org Quantum ESPRESSO] package
*[[Electronic properties of 2D and 1D systems]]
* Structure visualization software ([http://www.xcrysden.org XcrySDen]  XcrySDen or [https://jp-minerals.org/vesta/en/ VESTA]
* A molecular editor (e.g. [https://avogadro.cc Avogadro])
* General purpose scientific plotting tools. At least one of the following SW should be available: (XM)Grace, Gnuplot, or python with matplotlib support.

Latest revision as of 09:22, 1 April 2021

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

Link to Selected Laboratories

Module 0: The Unix environment (3h)

Module 1: Basic DFT calculations and Convergences (9h)

Module 2: DFT simulations of Molecules (6h)

Module 3: Low dimensional structures (6h)

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