Rome 2023

A general description of the goal(s) of the school can be found on the Yambo main website

Access CINECA computational resources

Yambo tutorials will be run on the MARCONI100 (M100) accelerated cluster. You can find info about M100 here. Every Yambo run must start with this step. Go to the folder containing the hBN-bulk SAVE directory:

$ cd YAMBO_TUTORIALS/hBN/YAMBO
$ ls
SAVE

TIP: do not run yambo from inside the SAVE folder! This is the wrong way ..

$ cd SAVE
$ yambo
yambo: cannot access CORE database (SAVE/*db1 and/or SAVE/*wf)

In fact, if you ever see such message: it usually means you are trying to launch Yambo from the wrong place.

$ cd ..

Tutorials

DAY 1 - Monday, 22 May

16:15 - 18:30 From the DFT ground state to the complete setup of a Many Body calculation using Yambo

• First steps: Initialization and more
• Next steps: RPA calculations
• Band structures with yambopy: Tutorial 1 (BN)
• Band structures with yambopy: Tutorial 2 (Iron)

DAY 2 - Tuesday, 23 May

14:00 - 16:30 A tour through GW simulation in a complex material (from the blackboard to numerical computation: convergence, algorithms, parallel usage)

• GW computations on practice: how to obtain the quasi-particle band structure of a bulk material

DAY 3 - Wednesday, 24 May

17:00 - 18:30 Real-time Bethe-Salpeter equation Fulvio Paleari (), Davide Sangalli (CNR-ISM, Italy)

• Linear response from real time simulations (extract from this the part with yambo_rt)

DAY 4 - Thursday, May 25

14:00 - 16:30 Real-time approach with the time dependent berry phase Myrta Gruning (), Davide Sangalli (CNR-ISM, Italy)

• Linear response from real time simulations (extract from this the part with yambo_nl)
• Non-linear response TD-HSEX: hBN (to be created, inputs from Ignacio)

• Real time approach to non-linear response (to decide if we do also AlAS part 1)
• Correlation effects in the non-linear response (to decide if we do also AlAS part 2)