CECAM VIRTUAL 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

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

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