Difference between revisions of "LabQSM"

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This is the homepage for the hands-on tutorial '''Laboratory of Quantum Simulation of Materials''' (LabQSM) held by Andrea Ferretti and Daniele Varsano, a university (master-level) class on electronic structure methods, with a particular focus on density functional theory (DFT).
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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.
 
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.
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'''Authors and credits''': Andrea Ferretti and Daniele Varsano
  
 
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== Getting Started ==
 
== Getting Started ==
  
[[Getting Started#Machine setup| Machine setup]]
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=== Machine setup and Training material ===
[[Getting Started#Training material| Training material]]
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* [[Getting Started#Machine setup| Machine setup]]
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* [[Getting Started#Training material| Training material]]
  
 
== Link to Selected Laboratories ==
 
== Link to Selected Laboratories ==
  
=== Lecture 0: The Unix environment ===
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=== Module 0: The Unix environment (3h)===
 
* [[Warming up with Unix commands]]
 
* [[Warming up with Unix commands]]
 
* [[Scripting]]
 
* [[Scripting]]
 
* [[Plotting and visualization tools]]
 
* [[Plotting and visualization tools]]
  
=== Lecture 1: Basic DFT calculations and Convergences ===
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=== Module 1: Basic DFT calculations and Convergences (9h) ===
 
* [[Structural and electronic properties of semiconductors and metals]]
 
* [[Structural and electronic properties of semiconductors and metals]]
 
* [[Non self-consistent calculations: Band structures and Density Of States]]
 
* [[Non self-consistent calculations: Band structures and Density Of States]]
  
=== Lecture 2: DFT simulations of Molecules ===
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=== Module 2: DFT simulations of Molecules (6h) ===
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*[[Electronic properties of isolated molecules]]
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=== Module 3: Low dimensional structures (6h) ===
  
=== Lecture 3: Surfaces and Low dimensional structures  ===
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*[[Electronic properties of 2D and 1D systems]]

Latest revision as of 10:22, 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)