Difference between revisions of "LabQSM"

Latest revision as of 11:22, 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)

Electronic properties of isolated molecules

Module 3: Low dimensional structures (6h)

Electronic properties of 2D and 1D systems

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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
+<!--
+* Next: [[Warming up with Unix commands]]
+-->
 == 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] or [https://jp-minerals.org/vesta/en/ VESTA](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:
-* Opt1: Using the '''Quantum Mobile''' virtual machine (VM);
-* Opt2: Connecting to '''existing machines''', compliant with the class, as provided by the tutors
-* Opt3: Installing '''your own machine'''
-=== Opt1: 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.
-Step by step installation:
-* 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.
-* If not available, install [https://www.virtualbox.org 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.
-* The unix accounting within the VM is as follows:
-    user: max    passwd: moritz
-* 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/].
-=== Opt2: Connecting to existing machines ===
-=== Opt3: Installing the needed software in your own machine ===
-If you want to use your desktop or laptop, be sure you have the following software installed:
-* [http://www.quantum-espresso.org Quantum ESPRESSO] package
-* Structure visualization software ([http://www.xcrysden.org 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: [https://plasma-gate.weizmann.ac.il/Grace/ (XM)Grace], [http://www.gnuplot.info Gnuplot], or python with [https://matplotlib.org matplotlib] support.
-=== Training material ===
-In order to download the training material needed for this class, clone the [https://github.com/max-centre/LabCQM LabQSM] repository from [https://github.com/ GitHub], by issuing the command:
-  >  git clone https://github.com/max-centre/LabCQM.git
-No passed request is be prompted, and a folder called LabQSM is created locally. Inspect the contact of the folder by typing:
-  >  ls LabQSM/
-  >     LAB_1     LICENSE   README.md docs      tools
-On every new lecture, or when mentioned by the tutors, update the repository by typing:
-  >  cd LabQSM
-  >  git pull
-You are now all set and ready to start the hands-on part.
 == Link to Selected Laboratories ==
-=== Lecture 0: The Unix environment ===
+=== Module 0: The Unix environment (3h)===
 * [[Warming up with Unix commands]]
-* [[Bash scripting ]]
+* [[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]]
-=== Lecture 1: Basic DFT calculations and Convergences ===
+=== Module 2: DFT simulations of Molecules (6h) ===
+*[[Electronic properties of isolated molecules]]
-=== Lecture 2: DFT simulations of Molecules ===
+=== Module 3: Low dimensional structures (6h) ===
-=== Lecture 3: Surfaces and Low dimensional structures  ===
+*[[Electronic properties of 2D and 1D systems]]