CECAM VIRTUAL 2021: Difference between revisions
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=== Thursday 8 April | === Thursday 8 April === | ||
'''14:30 - 15:30 From the DFT ground state to the complete setup of a Many Body calculation using Yambo''' Davide Sangalli (CNR-ISM, Italy), Pedro Melo (University of Liege, Belgium) | '''14:30 - 15:30 From the DFT ground state to the complete setup of a Many Body calculation using Yambo''' Davide Sangalli (CNR-ISM, Italy), Pedro Melo (University of Liege, Belgium) | ||
<!-- * [[First steps: a walk through from DFT to optical properties]] --> | <!-- * [[First steps: a walk through from DFT to optical properties]] --> | ||
* [[First steps: walk through from DFT to RPA (standalone)]] | * [[First steps: walk through from DFT to RPA (standalone)]] | ||
=== Friday 9 April | === Friday 9 April === | ||
'''13:30 - 16:30 A complete tour through GW simulation in a complex material (from the blackboard to numerical computation: convergence, algorithms, parallel usage)''' Daniele Varsano (CNR-NANO, Italy), Andrea Ferretti (CNR-NANO, Italy) | '''13:30 - 16:30 A complete tour through GW simulation in a complex material (from the blackboard to numerical computation: convergence, algorithms, parallel usage)''' Daniele Varsano (CNR-NANO, Italy), Andrea Ferretti (CNR-NANO, Italy) | ||
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* [[How to obtain the quasi-particle band structure of a bulk material: h-BN]] | * [[How to obtain the quasi-particle band structure of a bulk material: h-BN]] | ||
=== Thursday 15 April | === Thursday 15 April === | ||
'''13:30 - 15:00 A guided tour through calculations of spectroscopic properties using the BSE approach''' Fulvio Paleari (CNR-ISM, Italy), Myrta Gruning (University of Rome Tor Vergata, Italy) | '''13:30 - 15:00 A guided tour through calculations of spectroscopic properties using the BSE approach''' Fulvio Paleari (CNR-ISM, Italy), Myrta Gruning (University of Rome Tor Vergata, Italy) | ||
* [[How to obtain an optical spectrum|Calculating optical spectra including excitonic effects: a step-by-step guide]] | * [[How to obtain an optical spectrum|Calculating optical spectra including excitonic effects: a step-by-step guide]] | ||
* [[How to choose the input parameters|Obtaining a converged optical spectrum]] | * [[How to choose the input parameters|Obtaining a converged optical spectrum]] | ||
== Lectures == | == Lectures == | ||
Revision as of 14:43, 3 March 2021
Plan for the CECAM VIRTUAL 2021 school tutorials. https://www.cecam.org/workshop-details/1081
Setting up Yambo
Setting up the Yambo Quantum Machine
The tutorials will be run on a dedicated Quantum Machine. This is run by installing it as Virtual Machine with the VirtualBox program.
- VirtualBox is installed on your PC. To find it open a terminal and
>which virtualbox /usr/bin/virtualbox
- The Yambo Quantum Machine image (.ova file) is already in the /scratch
>cd /scratch >/scratch$ ls (...) YAMBO_Quantum_Mobile.ova
Now follow exactly the instructions to
Tutorials
Thursday 8 April
14:30 - 15:30 From the DFT ground state to the complete setup of a Many Body calculation using Yambo Davide Sangalli (CNR-ISM, Italy), Pedro Melo (University of Liege, Belgium)
Friday 9 April
13:30 - 16:30 A complete tour through GW simulation in a complex material (from the blackboard to numerical computation: convergence, algorithms, parallel usage) Daniele Varsano (CNR-NANO, Italy), Andrea Ferretti (CNR-NANO, Italy)
Thursday 15 April
13:30 - 15:00 A guided tour through calculations of spectroscopic properties using the BSE approach Fulvio Paleari (CNR-ISM, Italy), Myrta Gruning (University of Rome Tor Vergata, Italy)
- Calculating optical spectra including excitonic effects: a step-by-step guide
- Obtaining a converged optical spectrum