ICTP2020

Plan for the ICTP 2020 school tutorials

Tutorial files

All tutorials require download of the following pre-prepared Yambo databases or DFT input files:
hBN.tar.gz hBN-2D.tar.gz hBN-2D-para.tar.gz AlAs_QE.tgz

After downloading the tar.gz files just unpack them in the same folder:

$ tar -xcvf hBN-2D.tar
$ tar -xcvf hBN.tar
$ ls
  YAMBO_TUTORIALS
$ ls YAMBO_TUTORIALS
  hBN-2D hBN

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: a walk through from DFT to optical properties

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)

• Calculating optical spectra including excitonic effects: a step-by-step guide
• Obtaining a converged optical spectrum

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

• Many-body effects in low-dimensional systems: numerical issues and remedies
• Analysis of excitonic spectra in a 2D material

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)

• Real time approach to linear response

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)

• Real time approach to non linear response

Friday 31 Jan HANDS-ON 5

09:00 - 10:30 Python scripting tools for accelerated GW convergence Fulvio Paleari (CNR-ISM, Italy), Alejandro Molina-Sanchez (IINL, Portugal)

• First steps in Yambopy
• GW tutorial. Convergence and approximations (BN)

10:30 - 11:30 Python scripting tools for BSE convergence and analysis Fulvio Paleari (CNR-ISM, Italy), Alejandro Molina-Sanchez (IINL, Portugal)

• Bethe-Salpeter equation tutorial. Optical absorption (BN)