Difference between revisions of "CECAM VIRTUAL 2021"
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=== Setting up the Yambo Quantum Machine === | === Setting up the Yambo Quantum Machine === | ||
The tutorials | The tutorials can be run on a dedicated Quantum Machine. This is run by installing it as Virtual Machine with the VirtualBox program. | ||
To install the Yambo Quantum Machine in your computer follow exactly the instructions: | |||
* [[Yambo_Virtual_Machine#Install_the_Yambo_Quantum_Machine|Install the Yambo Quantum Machine]] | |||
* [[Yambo_Virtual_Machine#Starting_the_Virtual_Machine|Start the Yambo Quantum Machine]] | |||
* [[Yambo_Virtual_Machine#Updating_the_Yambo_tutorial_files|Update and install the Tutorials]] | |||
* VirtualBox is installed on your PC. To find it open a terminal and | * VirtualBox is installed on your PC. To find it open a terminal and | ||
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>/scratch$ ls | >/scratch$ ls | ||
(...) '''YAMBO_Quantum_Mobile.ova''' | (...) '''YAMBO_Quantum_Mobile.ova''' | ||
=== Setting up the Yambo Container=== | === Setting up the Yambo Container=== | ||
Revision as of 13:00, 31 March 2021
Plan for the CECAM VIRTUAL 2021 school tutorials. https://www.cecam.org/workshop-details/1081
Setting up Yambo
In order to get the yambo code in your machine you have multiple options:
- Yambo Quantum Machine
- Yambo Container
- Install the Yambo source in your computer
Setting up the Yambo Quantum Machine
The tutorials can be run on a dedicated Quantum Machine. This is run by installing it as Virtual Machine with the VirtualBox program. To install the Yambo Quantum Machine in your computer follow exactly the instructions:
- 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
Setting up the Yambo Container
An alternative to get the Yambo code is to install the Yambo container in your machine and this can be done in few steps:
- Install the docker platform (Linux or Mac) from the docker website.
- Pull the Yambo container:
>sudo docker pull nicspalla/yambo-gcc_openmp_mkl:latest
sudo it is not necessary if your user is part of the group named docker
- You are done. To run Yambo into the container:
>docker_command="docker run -ti --mount type=bind,source="$(pwd)",target=/tmpdir -e OMP_NUM_THREADS=4 nicspalla/yambo gcc_openmp_mkl:latest"
>$docker_command yambo -F yambo.in -J yambo.out
Tutorials
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)
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 Grüning (Queen's University Belfast, Northern Ireland)
Lectures
Thursday 8 April
10:00 to 10:10 - Welcome & Introduction Andrea Marini
10:10 to 10:30 - Material Science and Yambo, what we can calculate Andrea Marini
10:40 to 11:00 - Introduction to Many Body Perturbation Theory Pedro Melo
11:25 to 11:45 - The linear response theory Claudio Attaccalite
12:00 to 12:20 - From equations to simulations: the hard life of a Materials scientist Myrta Grüning
Friday 9 April
10:00 to 10:20 - from ARPES to quasiparticles Andrea Ferretti
10:30 to 10:50 - The Quasi Particle concept and the GW method Andrea Ferretti & Daniele Varsano
11:20 to 11:40 - GW implementation and common approximations Daniele Varsano
Thursday 15 April
10:00 to 10:20 - Optical properties & excitons Maurizia Palummo
10:30 to 10:50 - Derivation of the Bethe-Salpeter Equation and main physical concepts Claudio Attaccalite
11:20 to 11:40 - BSE implementation and common approximations Davide Sangalli