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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). | ||
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. | ||
'''Authors and credits''': Andrea Ferretti and Daniele Varsano | |||
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== Link to Selected Laboratories == | == Link to Selected Laboratories == | ||
=== | === 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]] | ||
=== | === 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]] | ||
=== | === 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]] | |||
Latest revision as of 09:22, 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)
- Structural and electronic properties of semiconductors and metals
- Non self-consistent calculations: Band structures and Density Of States