Difference between revisions of "LabQSM"

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=== Lecture 2: DFT simulations of Molecules ===
 
=== Lecture 2: DFT simulations of Molecules ===
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*[[Electronic properties of isolated molecules]]
  
 
=== Lecture 3: Surfaces and Low dimensional structures  ===
 
=== Lecture 3: Surfaces and Low dimensional structures  ===

Revision as of 10:11, 18 March 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

Lecture 0: The Unix environment

Lecture 1: Basic DFT calculations and Convergences

Lecture 2: DFT simulations of Molecules

Lecture 3: Surfaces and Low dimensional structures