CECAM VIRTUAL 2021: Difference between revisions

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Plan for the CECAM VIRTUAL 2021 school tutorials.
Plan for the CECAM VIRTUAL 2021 school tutorials.
https://www.cecam.org/workshop-details/1081
https://www.cecam.org/workshop-details/1081
[[File:Cecam_school_program.png|thumb|160px| Click to enlarge the full program]]


== Setting up Yambo ==
== Setting up Yambo ==


=== Setting up the Yambo Quantum Machine ===
In order to get the yambo code in your machine you have multiple options:
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
* Yambo Virtual Machine
>which virtualbox
* Yambo Container
/usr/bin/virtualbox
* Install the Yambo source in your computer
* 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
=== Setting up the Yambo Virtual Machine ===
* [[Yambo_Virtual_Machine#Install_the_Yambo_Quantum_Machine|Install the Yambo Quantum Machine]]
The tutorials can be run on a dedicated Virtual Machine (called '''Yambo Quantum Mobile''' and adapted from the [https://quantum-mobile.readthedocs.io/en/latest/ Quantum Mobile] VM).
* [[Yambo_Virtual_Machine#Starting_the_Virtual_Machine|Start the Yambo Quantum Machine]]
This is run by installing it as Virtual Machine with the VirtualBox program.
To install the Yambo VM in your computer you need to:
* Download and install Virtualbox software
* Download the Yambo Virtual Machine image
* Install the Yambo Virtual Machine
* Start the Yambo Virtual Machine
* Update and install the Tutorials
<!--
* [[Yambo_Virtual_Machine#Install_the_Yambo_Quantum_Mobile_VM|Install the Yambo Quantum Mobile VM]]
* [[Yambo_Virtual_Machine#Starting_the_Virtual_Machine|Start the Yambo Virtual Machine]]
* [[Yambo_Virtual_Machine#Updating_the_Yambo_tutorial_files|Update and install the Tutorials]]
* [[Yambo_Virtual_Machine#Updating_the_Yambo_tutorial_files|Update and install the Tutorials]]
-->
To this end follow exactly the step listed here: [[Yambo_Virtual_Machine#Install_the_Yambo_Quantum_Mobile_VM|Install the Yambo Quantum Mobile VM]]
=== Setting up the Yambo Container===


- Install [[Yambo via Docker|Yambo via Docker]] on your laptop / desktop
=== Install Yambo ===
If you have some experience with compiling codes, you can  [[Download| get the source]] and [[Installation | install]] it. If you never compiled a code, it is better to choose one of the above options as the technical assistance we can offer is limited.


== Tutorials ==
== Tutorials ==


<!--
Before starting, [[Get_Tutorial_files_CECAM2021|get the tutorial files]].
=== Tutorial files ===
All tutorials require '''download''' of the following pre-prepared Yambo databases or DFT input files:<br>
DAY 1-2-3.
hBN-3D ([http://www.yambo-code.org/educational/tutorials/files/hBN.tar.gz hBN.tar.gz], 237 MB)
and hBN-2D ([http://www.yambo-code.org/educational/tutorials/files/hBN-2D.tar.gz hBN-2D.tar.gz], 8.6 MB)<br>
DAY 3. hBN-2D with higher convergence parameters for parallel tutorials
([http://www.yambo-code.org/educational/tutorials/files/hBN-2D-para.tar.gz hBN-2D-para.tar.gz], 137 MB)<br>
 
After downloading the tar.gz files just unpack them in '''the same folder''':
$ tar -xcvf hBN-2D.tar
$ tar -xcvf hBN.tar
$ ls
  YAMBO_TUTORIALS
$ ls YAMBO_TUTORIALS
  hBN-2D hBN
-->


=== Thursday 8 April ===
=== Thursday 8 April ===
'''14:30 - 17:00 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)
'''14:00 - 14:30 Hands-on setup '''
* [[First steps: a walk through from DFT to optical properties]]  
 
'''14:30 - 17:00 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 Utrecht, the Netherlands)
<!-- * [[First steps: a walk through from DFT to optical properties]] (modular) -->
<!-- * [[First steps: walk through from DFT to RPA (standalone)]] -->
<!-- * [[First steps: walk through from DFT to RPA (standalone)]] -->
* [[First steps: walk through from DFT(standalone)|First steps: Initialization and more ]]
* [[Next steps: RPA calculations (standalone)|Next steps: RPA calculations ]]


=== 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)


* [[GW hBN Yambo Virtual 2021 version|How to obtain the quasi-particle band structure of a bulk material: h-BN]]
* [[GW hBN Yambo Virtual 2021 version|How to obtain the quasi-particle band structure of a bulk material: h-BN]]
Line 54: Line 56:
=== 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 Gr&#252;ning (Queen's University Belfast, Northern Ireland)
'''13:30 to 15: Calculating optical spectra including excitonic effects: a step-by-step guide'''
 
'''15 to 16:30: Analysis of excitonic spectra, BSE solvers and convergence''' Fulvio Paleari (CNR-ISM, Italy), Myrta Gr&#252;ning (Queen's University Belfast, Northern Ireland)


* [[BSE hBN Yambo Virtual 2021 version|How to obtain an optical spectrum]]
* [[BSE hBN Yambo Virtual 2021 version|How to obtain an optical spectrum]]


== Lectures ==
== Lectures ==
All the lectures will be available in the Yambo-code YouTube [https://www.youtube.com/channel/UCO3LzAqb9W2Qk4EbG_83ATw channel]


=== Thursday 8 April ===
=== Thursday 8 April ===


'''10:00 to 10:10 - Welcome & Introduction''' Andrea Marini
'''10:00 to 10:10 - Welcome & Introduction''', Daniele Varsano (CNR-NANO, Italy)


'''10:10 to 10:30 - Material Science and Yambo, what we can calculate'''  Andrea Marini
'''10:10 to 10:30 - [https://www.youtube.com/watch?v=Slk_wrAwekk&list=PLOvKdkt7HrnJp8nXvphzYHyPbnuBog4Dr Material Science and Yambo, what we can calculate]''', Andrea Marini (CNR-ISM, Italy)


'''10:40 to 11:00 - Introduction to Many Body Perturbation Theory''' Pedro Melo
'''10:40 to 11:00 - [https://www.youtube.com/watch?v=63VJgClpQn8&list=PLOvKdkt7HrnJp8nXvphzYHyPbnuBog4Dr Introduction to Many Body Perturbation Theory]''', Pedro Melo (University of Utrecht, the Netherlands)


'''11:25 to 11:45 - The linear response theory''' Claudio Attaccalite
'''11:25 to 11:45 - [https://www.youtube.com/watch?v=jF5ABGPPsvo&list=PLOvKdkt7HrnJp8nXvphzYHyPbnuBog4Dr The linear response theory]''', Claudio Attaccalite (CNRS Marseille, France)


'''12:00 to 12:20 - From equations to simulations: the hard life of a Materials scientist''' Myrta Gr&#252;ning
'''12:00 to 12:20 - [https://www.youtube.com/watch?v=J6TvJuv3QqI&list=PLOvKdkt7HrnJp8nXvphzYHyPbnuBog4Dr From equations to simulations: the hard life of a Materials scientist]''', Myrta Gr&#252;ning (Queen's University Belfast, Northern Ireland)


=== Friday 9 April ===
=== Friday 9 April ===


'''10:00 to 10:30 - [https://www.youtube.com/watch?v=odtuNbM1WRE&list=PLOvKdkt7HrnJp8nXvphzYHyPbnuBog4Dr ARPES, quasiparticles and lifetimes: A theory overview]''', Andrea Ferretti (CNR-NANO, Italy)
'''11:10 to 11:40 - [https://www.youtube.com/watch?v=w-UUL43tNDQ&list=PLOvKdkt7HrnJp8nXvphzYHyPbnuBog4Dr GW implementation and common approximations]''', Daniele Varsano (CNR-NANO, Italy)


=== Thursday 15 April ===
=== Thursday 15 April ===


'''10:00 to 10:20 - [https://www.youtube.com/watch?v=0m6Tu8qTz2k&t=274s  Optical properties & excitons]''', Maurizia Palummo (Uni Roma2 Tor Vergata, Italy)
'''10:30 to 10:50 - [https://www.youtube.com/watch?v=v32jr3PrfAc&t=2s Derivation of the Bethe-Salpeter Equation and main physical concepts] ''', Claudio Attaccalite (CNRS Marseille, France)
'''11:20 to 11:40 - [https://www.youtube.com/watch?v=UwL6GuAAsRw&t=1s BSE implementation and common approximations]''', Davide Sangalli (CNR-ISM, Italy)


=== Friday 16 April ===
=== Friday 16 April ===
'''14:00 to 14:30 - [https://www.youtube.com/watch?v=LUhPzpz__10&t=1s Electron-phonon coupling  in Yambo] ''' A.Marini
'''14:40 to 15:10 -  [https://www.youtube.com/watch?v=i3uVgytO4qc&t=1s Yambo parallelism and HPC] '''  A. Ferretti
'''15:30 to 16:10 - Parallel session in thematic rooms'''
*Room A :  [https://www.youtube.com/watch?v=gjYFpeIwyg0 Non-linear optics] C. Attaccalite and M. Gruning
*Room B : Automatisation and post processing with python layers F. Paleari and M. Bonacci
'''16:10 to 16:15 - Concluding remarks '''
== Lecturers ==
Claudio Attaccalite (CNRS Marseille, France)
Miki Bonacci (CNR-Nano, University of Modena, Italy)
Andrea Ferretti (CNR-Nano, Italy)
Myrta Gr&#252;ning (Queen's University Belfast, Northern Ireland)
Andrea Marini (CNR-ISM, Italy)
Pedro Melo (University of Utrecht, the Netherlands)
Fulvio Paleari  (CNR-ISM, Italy)
Maurizia Palummo (Uni Roma2 Tor Vergata, Italy)
Davide Sangalli (CNR-ISM, Italy)
Daniele Varsano (CNR-Nano, Italy)
== Tutors ==
Ridwan Agbaoye (Federal University of Agriculture, Abeokuta, Nigeria)
Ignacio Alliati (Queen's University Belfast, UK)
Samaneh Ataei (Shahid Beheshti University, Iran)
Claudia Cardoso  (CNR-Nano, Italy)
Alberto Guandalini (CNR-Nano, Italy)
Conor Hogan (CNR-ISM, Italy)
Antimo Marrazzo (EPFL, Switzerland)
Elena Molteni  (CNR-ISM, Italy)
Daniel Murphy (Queen's University Belfast, UK)
Bo Peng (University of Cambridge, UK)
Michele Re Fiorentin (Politecnico di Torino, Italy)
Dario A. Leon Valido  (CNR-Nano, University of Modena, Italy)
Matteo Zanfrognini  (CNR-Nano, University of Modena, Italy)
== Technical Support ==
Nicola Spallanzani (CNR-NANO, Italy)

Latest revision as of 15:15, 28 March 2022

Plan for the CECAM VIRTUAL 2021 school tutorials. https://www.cecam.org/workshop-details/1081

Click to enlarge the full program

Setting up Yambo

In order to get the yambo code in your machine you have multiple options:

  • Yambo Virtual Machine
  • Yambo Container
  • Install the Yambo source in your computer

Setting up the Yambo Virtual Machine

The tutorials can be run on a dedicated Virtual Machine (called Yambo Quantum Mobile and adapted from the Quantum Mobile VM). This is run by installing it as Virtual Machine with the VirtualBox program. To install the Yambo VM in your computer you need to:

  • Download and install Virtualbox software
  • Download the Yambo Virtual Machine image
  • Install the Yambo Virtual Machine
  • Start the Yambo Virtual Machine
  • Update and install the Tutorials

To this end follow exactly the step listed here: Install the Yambo Quantum Mobile VM

Setting up the Yambo Container

- Install Yambo via Docker on your laptop / desktop

Install Yambo

If you have some experience with compiling codes, you can get the source and install it. If you never compiled a code, it is better to choose one of the above options as the technical assistance we can offer is limited.

Tutorials

Before starting, get the tutorial files.

Thursday 8 April

14:00 - 14:30 Hands-on setup

14:30 - 17:00 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 Utrecht, the Netherlands)

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 to 15: Calculating optical spectra including excitonic effects: a step-by-step guide

15 to 16:30: Analysis of excitonic spectra, BSE solvers and convergence Fulvio Paleari (CNR-ISM, Italy), Myrta Grüning (Queen's University Belfast, Northern Ireland)

Lectures

All the lectures will be available in the Yambo-code YouTube channel

Thursday 8 April

10:00 to 10:10 - Welcome & Introduction, Daniele Varsano (CNR-NANO, Italy)

10:10 to 10:30 - Material Science and Yambo, what we can calculate, Andrea Marini (CNR-ISM, Italy)

10:40 to 11:00 - Introduction to Many Body Perturbation Theory, Pedro Melo (University of Utrecht, the Netherlands)

11:25 to 11:45 - The linear response theory, Claudio Attaccalite (CNRS Marseille, France)

12:00 to 12:20 - From equations to simulations: the hard life of a Materials scientist, Myrta Grüning (Queen's University Belfast, Northern Ireland)

Friday 9 April

10:00 to 10:30 - ARPES, quasiparticles and lifetimes: A theory overview, Andrea Ferretti (CNR-NANO, Italy)

11:10 to 11:40 - GW implementation and common approximations, Daniele Varsano (CNR-NANO, Italy)

Thursday 15 April

10:00 to 10:20 - Optical properties & excitons, Maurizia Palummo (Uni Roma2 Tor Vergata, Italy)

10:30 to 10:50 - Derivation of the Bethe-Salpeter Equation and main physical concepts , Claudio Attaccalite (CNRS Marseille, France)

11:20 to 11:40 - BSE implementation and common approximations, Davide Sangalli (CNR-ISM, Italy)

Friday 16 April

14:00 to 14:30 - Electron-phonon coupling in Yambo A.Marini

14:40 to 15:10 - Yambo parallelism and HPC A. Ferretti

15:30 to 16:10 - Parallel session in thematic rooms

  • Room A : Non-linear optics C. Attaccalite and M. Gruning
  • Room B : Automatisation and post processing with python layers F. Paleari and M. Bonacci

16:10 to 16:15 - Concluding remarks

Lecturers

Claudio Attaccalite (CNRS Marseille, France)

Miki Bonacci (CNR-Nano, University of Modena, Italy)

Andrea Ferretti (CNR-Nano, Italy)

Myrta Grüning (Queen's University Belfast, Northern Ireland)

Andrea Marini (CNR-ISM, Italy)

Pedro Melo (University of Utrecht, the Netherlands)

Fulvio Paleari (CNR-ISM, Italy)

Maurizia Palummo (Uni Roma2 Tor Vergata, Italy)

Davide Sangalli (CNR-ISM, Italy)

Daniele Varsano (CNR-Nano, Italy)

Tutors

Ridwan Agbaoye (Federal University of Agriculture, Abeokuta, Nigeria)

Ignacio Alliati (Queen's University Belfast, UK)

Samaneh Ataei (Shahid Beheshti University, Iran)

Claudia Cardoso (CNR-Nano, Italy)

Alberto Guandalini (CNR-Nano, Italy)

Conor Hogan (CNR-ISM, Italy)

Antimo Marrazzo (EPFL, Switzerland)

Elena Molteni (CNR-ISM, Italy)

Daniel Murphy (Queen's University Belfast, UK)

Bo Peng (University of Cambridge, UK)

Michele Re Fiorentin (Politecnico di Torino, Italy)

Dario A. Leon Valido (CNR-Nano, University of Modena, Italy)

Matteo Zanfrognini (CNR-Nano, University of Modena, Italy)

Technical Support

Nicola Spallanzani (CNR-NANO, Italy)

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