ICTP2020

Plan for the ICTP 2020 school tutorials

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

Monday 27 Jan HANDS-ON 1

14:40 - 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: walk through from DFT to RPA (standalone)

Tuesday 28 Jan HANDS-ON 2

14:00 - 18:00 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

16:30 - 18:00 A complete tour through GW simulation in a complex material (from the blackboard to the computer settings: convergence, algorithms, parallel usage) (continued) Daniele Varsano (CNR-NANO, Italy), Andrea Ferretti (CNR-NANO, Italy)

Parallel GW: strategies for running Yambo in parallel
GW convergence: use Yambo in parallel to converge a GW calculation for a layer of hBN (hBN-2D)

Link to old CECAM specific cases: GW_parallel_strategies_CECAM and Pushing_convergence_in_parallel_CECAM

Wednesday 29 Jan HANDS-ON 3

14:00 - 16:00 A guided tour through calculations of spectroscopic properties using the BSE approach Daniele Varsano (CNR-NANO, Italy), Maurizia Palummo (University of Rome Tor Vergata, Italy)

16:30 - 18:00 Many-body effects in 2D materials: convergences, exciton characterizations Maurizia Palummo (University of Rome Tor Vergata, Italy), Attaccalite Claudio (CNRS, CINAM, Aix-Marseille Univ., France)

Thursday 30 Jan HANDS-ON 4

14:00 - 15:00 Real-time approach and Calculation of linear response functions and optical properties Claudio Attaccalite (CNRS, CINAM, Aix-Marseille Univ., France), Davide Sangalli (CNR-ISM, Italy)

Linear response from real time simulations

15:30 - 18:00 Real time approach and Calculation of non linear properties (second harmonic generation) Claudio Attaccalite (CNRS, CINAM, Aix-Marseille Univ., France), Davide Sangalli (CNR-ISM, Italy)