Computational School on Electronic Excitations in Novel Materials Using the Yambo Code

Administration

Description

All lectures of the school were recorded and uploaded at the following link while lectures material is available here.

The Computational School on Electronic Excitations in Novel Materials Using the Yambo Code, introduces participants to post-DFT simulations, in particular many-body perturbation theory (MBPT) approaches and provide training in the calculation of electronic and optical properties of materials.

The program will offer theoretical and technical lectures, as well as dedicated hands-on sessions where the students will learn the use of the Yambo code in a massively parallel environment and post processing tools for the analysis of the results. The main topics covered range from introductory lessons on MBPT concepts through to more advanced topics in materials science. General topics include the diagrammatic approach, self- energy and quasiparticles, the GW approximation, linear response, and the Bethe-Salpeter equation. Strong focus is given on connection with experimental observables (from photoemission, absorption, photoluminescence). Advanced topics will address real time evolution of equations of motion, time dependent polarization in terms of the Berry phase, computation of non-linear optical properties.

Participants are required to have a pre-existing background in DFT and in running DFT simulations.

Speakers:
Seyedeh Samaneh Ataei (CNR-NANO, Italy)
Claudio Attaccalite (CNRS, CINAM, Aix-Marseille Université, France)
Stefano Baroni (SISSA, Italy)
Miki Bonacci (University of Modena and Reggio Emilia, Italy)
Andrea Ferretti (CNR-NANO, Italy)
Andrea Marini (CNR-ISM, Italy)
Pedro Melo (University of Liege, Belgium)
Alejandro Molina-Sanchez (IINL, Portugal)
Paolo Moras (CNR-ISM, Italy)
Fulvio Paleari (CNR-ISM, Italy)
Maurizia Palummo (University of Rome "Tor Vergata", Italy)
Davide Sangalli (CNR-ISM, Italy)
Michiel Jan Van Setten (IMEC, Belgium)
Daniele Varsano (CNR-NANO, Italy)
Ludger Wirtz (Université du Luxembourg, Luxembourg)

Tutors:
Seyedeh Samaneh Ataei (CNR-NANO, Italy)
Mike Atambo (The Technical University of Kenya, Kenya)
Miki Bonacci (University of Modena and Reggio Emilia, Italy)
Azimatu Seidu (Aalto University, Finland)

Notes:
Thanks to the generous contribution of MaX and Psi-K, a shared accommodation in double room is provide at the ICTP Guest Houses for all participants. Participants are free to upgrade at their own costs the accommodation to a single room accordingly to the ICTP Guest Houses prices.

Due to the hands-on nature of the School, the number of participants is limited to the capacity of Adriatico Informatics Lab. For more information regarding the Informatics Lab, please visit the link.

Material

Campus map Final List of Participants General Information Poster group photo

Computational School on Electronic Excitations in Novel Materials Using the Yambo Code | (smr 3421)

Go to day

Monday, 27 January 2020

08:30 - 09:30

08:30 Registration and administrative formalities 50' ( Adriatico Guest House - Office n.3 )

REGISTRATION: Upon arrival, Visitors not staying in the ICTP Guest Houses, are kindly requested to complete registration formalities at the Adriatico Guesthouse as follows: 
Office 3 (Lower level) from 8.30 till 9.30.

09:20 Opening Remarks 10'

Speaker: Sandro Sandolo (ICTP)

09:30 - 14:00 THEORY 1: Excited-state properties in Many-Body Perturbation Theory (MBPT)

09:30 Description and goals of the school: From theoretical concepts to real computation of the excited states properties of complex materials by first principle 20'

Speaker: Andrea Marini (CNR-ISM, Italy)

09:50 Introduction to Many body perturbation theory 40'

Speakers:	Andrea Marini (CNR-ISM, Italy), Pedro Melo (University of Liege, Belgium)
Material:	Video

10:30 Coffee break 30' ( Adriatico Guest House Cafeteria )

11:00 Introduction to Material Science 40'

Speaker:	Stefano Baroni (SISSA, Italy)
Material:	Video

11:40 Experimental lecture on photoemission spectroscopy 40'

Speaker:	Paolo Moras (CNR-ISM, Italy)
Material:	Video

12:20 Lunch break 1h40'

14:00 - 17:00 HANDS-ON 1

14:00 Beyond the independent particle scheme: The linear response theory 40'

Speakers: Andrea Marini (CNR-ISM, Italy), Claudio Attaccalite (CNRS, CINAM, Aix-Marseille Univ., France)

14:40 From the DFT ground state to the complete setup of a Many Body calculation using Yambo 2h20'

Speakers:

Andrea Marini (CNR-ISM, Italy), Claudio Attaccalite (CNRS, CINAM, Aix-Marseille Univ., France), Pedro Melo (University of Liege, Belgium)

18:00 - 20:00

18:00 Poster Session & Get together 2h0'

All participants are cordially invited to attend a get-together drink during poster session.

Tuesday, 28 January 2020

09:00 - 14:00 THEORY 2: Electronic properties: from DFT to the quasi-particle equation and the GW method

09:00 The Quasi Particle concept and the GW method 1h0'

Speaker:	Andrea Ferretti (CNR-NANO, Italy)
Material:	Video

10:00 Coffee break 30' ( Adriatico Guest House Cafeteria )

10:30 The GW scheme: common approximations and practical implementations 1h0'

Speaker:	Daniele Varsano (CNR-NANO, Italy)
Material:	Video

11:30 High throughput calculations: from DFT to GW 1h0'

Speaker:	Michiel Van Setten (IMEC, Belgium)
Material:	Video

12:30 Lunch break 1h30'

14:00 - 18:00 HANDS-ON 2
- 14:00 A complete tour through GW simulation in a complex material (from the blackboard to numerical computation: convergence, algorithms, parallel usage) 2h0'
  
  Speakers: Daniele Varsano (CNR-NANO, Italy), Andrea Ferretti (CNR-NANO, Italy)
- 16:00 Coffee break 30' ( Adriatico Guest House Cafeteria )
- 16:30 A complete tour through GW simulation in a complex material (from the blackboard to the computer settings: convergence, algorithms, parallel usage) (continued) 1h30'
  
  Speakers: Daniele Varsano (CNR-NANO, Italy), Andrea Ferretti (CNR-NANO, Italy)

Wednesday, 29 January 2020

09:00 - 14:00 THEORY 3: Optical properties and the electron-hole interaction

09:00 Derivation of the Bethe-Salpeter Equation and main physical concepts 1h0'

Speaker:	Fulvio Paleari (CNR-ISM, Italy)
Material:	Video

10:00 Coffee break 30' ( Adriatico Guest House Cafeteria )

10:30 The Bethe-Salpeter Equation: common approximations and practical implementations 1h0'

Speaker:	Maurizia Palummo (University of Rome Tor Vergata, Italy)
Material:	Video

11:30 Many Body effects in low dimensional materials 1h0'

Speaker:	Ludger Wirtz (Universite' du Luxembourg, Luxembourg)
Material:	Video

12:30 Lunch break 1h30'

14:00 - 18:00 HANDS-ON 3

14:00 A guided tour through calculations of spectroscopic properties using the BSE approach 2h0'

Speakers: Daniele Varsano (CNR-NANO, Italy), Maurizia Palummo (University of Rome Tor Vergata, Italy)
16:00 Coffee break 30' ( Adriatico Guest House Cafeteria )

16:30 Many-body effects in 2D materials: convergences, spin orbit effect, exciton characterizations 1h30'

Speakers:

Maurizia Palummo (University of Rome Tor Vergata, Italy), Attaccalite Claudio (CNRS, CINAM, Aix-Marseille Univ., France)

19:00 - 22:00

Location:

Le Terrazze Restaurant

19:00 Social Dinner 2h0'

All participants of the Computational School on Electronic Excitations in Novel Materials Using the Yambo Code are cordially invited to attend the Dinner at:
Ristorante Le Terrazze
Riviera & Maximilian Hotel
Strada Costiera 22
34151 Trieste, Italy

Thursday, 30 January 2020

09:00 - 14:00 THEORY 4: Real time approaches for linear and non-linear optical properties

09:00 Real-time Many-Body simulation: propagating the density matrix 1h0'

Speaker:	Davide Sangalli (CNR-ISM, Italy)
Material:	Video

10:00 Group Photo 5'
10:05 Coffee break 25' ( Adriatico Guest House Cafeteria )

10:30 Real-time Many-Body and Berry phase for non-linear optics (TL) 1h0'

Speaker:	Claudio Attaccalite (CNRS, CINAM, Aix-Marseille Univ., France)
Material:	Video

11:30 Questions/Answers on GW and BSE methodology 1h0'
12:30 Lunch break 1h30'

14:00 - 18:00 HANDS-ON 4
- 14:00 Real time approach and Calculation of linear response functions and optical properties 1h0'
  
  Speakers: Claudio Attaccalite (CNRS, CINAM, Aix-Marseille Univ., France), Davide Sangalli (CNR-ISM, Italy)
- 15:00 Group Photo 5'
- 15:05 Coffee break 25' ( Adriatico Guest House Cafeteria )
- 15:30 Real time approach and Calculation of non linear properties (second harmonic generation) 2h30'
  
  Speakers: Claudio Attaccalite (CNRS, CINAM, Aix-Marseille Univ., France), Davide Sangalli (CNR-ISM, Italy)

Friday, 31 January 2020
- 09:00 - 13:30 Python-scripting: automatization and post processing tools
  - 09:00 Python scripting tools for accelerated GW convergence (Hands-on) 1h0'
    
    Speakers: Fulvio Paleari (CNR-ISM, Italy), Alejandro Molina-Sanchez (IINL, Portugal)
  - 10:00 Coffee break 30' ( Adriatico Guest House Cafeteria )
  - 10:30 Python scripting tools for BSE convergence and analysis (Hands-on) 1h0'
    
    Speakers: Fulvio Paleari (CNR-ISM, Italy), Alejandro Molina-Sanchez (IINL, Portugal)
  - 11:30 All the lecturers: Research help-desk: how to apply MBPT in practice to my research project (Discussion) 1h0'
  - 12:30 Closing Word 1h0'