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This is the homepage for the hands-on tutorial Laboratory of Computational Quantum Mechanics (LabCQM), 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 Quantum ESPRESSO (QE) executables (here we consider v6.5, though any version newer that 6.0 would do). Applications like XcrySDen (QE compatible structure visualization) and Avogadro (molecular editor) are also used during the classes.

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