CECAM VIRTUAL 2021

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

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

• Install the Yambo Quantum Machine
• Start the Yambo Quantum Machine
• Update and install the Tutorials

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)

• First steps: a walk through from DFT to optical properties

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)

• How to obtain the quasi-particle band structure of a bulk material: h-BN

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)

• How to obtain an optical spectrum

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