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

@@ Line 1: / Line 1: @@
-This is the homepage for the hands-on tutorial '''Laboratory of Computational Quantum Mechanics''' (LabCQM),
+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] (QE compatible structure visualization)
-and [https://avogadro.cc Avogadro] (molecular editor) will be used in the more advanced part of the class.
+== Link to Selected Laboratories ==
-* 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.
+=== 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]]
+=== Module 3: Low dimensional structures (6h) ===
-Several options are available:
+*[[Electronic properties of 2D and 1D systems]]
-* (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