Description

An ICTP Hybrid Meeting. You can submit your application for participation in presence or online.

The Computational School on Ab-initio Many-body Methods and Simulations with the Yambo Code will introduce many-body perturbation theory (MBPT) approaches and specifically to first-principles excited-state simulations using the YAMBO code.

The target participants are graduate students, postdocs, and researchers who are interested in learning or in improving their knowledge and skills to calculate electronic and optical properties of materials, beyond the well-known DFT limitations and using an efficient, highly parallelized and accurate many-body computational tool.
 
Both theoretical and technical lectures will be offered as well as dedicated hands-on sessions where students will learn how to use the code for materials of current research interest and how to optimize its use in a parallel environment. Several post-processing tools for the analysis of the results will be also introduced and practically applied.
General topics will include self-energy and quasiparticles concepts, the GW approximation, and the Bethe-Salpeter equation, all placed in the context of and linked with experimental measurements (photoemission, absorption, photoluminescence).
 
At variance with previous editions, this school will present some advanced lectures such as:
new algorithms developed to deal with electron-phonon interactions, real time evolution of equations of motion, time dependent polarization in terms of the Berry phase, and computation of non-linear optical properties.
 
The specific usage in massively parallel environments equipped with modern accelerated video cards (GPU’s) will be introduced.

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

Lecturers:
C. ATTACCALITE, CNRS, Aix-Marseille University, France
A. FERRETTI, CNR-NANO, Italy
M. GATTI, CNRS École Polytechnique, France
M. GRUNING, Queen’s University Belfast, UK
A. GUANDALINI, CNR-NANO, Italy
D. A. LEON VALIDO, CNR-NANO, Italy
A. MARINI, CNR-ISM, Italy
P. MELO, University of Utrecht, Netherlands
B. MONSERRAT SANCHEZ, University of Cambridge, UK
F. PALEARI, CNR-NANO, Italy
M. PALUMMO, Università di Roma Tor Vergata, Italy
S. RAFAELY-ABRAMSON, Weizmann Institute, Israel
D. SANGALLI, CNR-ISM, Italy
P. SHEVERDYAEVA, CNR-ISM, Italy
D. VARSANO, CNR-NANO, Italy

Grants: A limited number of grants are available to support the attendance of selected participants, with priority given to participants from developing countries.
There is no registration fee.

Due to the pandemic period the school is designed to allow participants to join part in person and part online. Female scientists are encouraged to apply.

In person participation: As regards the COVID-19 policy, we advise to follow the updated rules available on the ICTP page Access Guidelines for Visitors.
 
Go to day
  • Monday, 4 April 2022
    • 08:30 - 09:30
      • 08:30 Registration and Administrative formalities 50' ( Adriatico Guest House - Registration Desk )
      • 09:20 Opening Remarks 10' ( Adriatico Guest House - Kastler Lecture Hall )
        Speaker: Nicola SERIANI (ICTP, Italy)
        Material: Video
    • 09:30 - 14:40 THEORY 1: Excited-state properties in Many-Body Perturbation Theory (MBPT)
      Location: Adriatico Guest House - Kastler Lecture Hall
      • 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 and Daniele Varsano, CNR-NANO, Italy
        Material: Video
      • 09:50 Introduction to Many Body Perturbation Theory 40'
        Speaker: Pedro MELO (University of Utrecht, Netherlands)
        Material: Video
      • 10:30 Coffee Break 30'
      • 11:00 Many-bodyperturbation theory, from equations to spectroscopy 40' ( Online )
        Speaker: Matteo GATTI (CNRS École Polytechnique, France)
        Material: Video
      • 11:40 Probing the electronic structure of solids by photoemission spectroscopy (experimental lecture) 40' ( Adriatico Guest House - Kastler Lecture Hall )
        Speaker: Polina SHEVERDYAEVA (CNR-ISM, Italy)
        Material: Video
      • 12:20 Lunch break 1h40'
      • 14:00 Beyond the independent particle scheme: The linear response theory 40' ( Adriatico Guest House - Kastler Lecture Hall )
        Speaker: Davide SANGALLI (CNR-ISM, Italy)
        Material: Video
    • 14:40 - 18:00 Hands-on
      Location: Adriatico Guest House - Informatics Laboratory
      • 14:40 From the DFT ground state to the complete setup of a Many Body calculation using Yambo 3h20'
  • Tuesday, 5 April 2022
    • 09:00 - 14:30 THEORY 2: The GW approximation
      • 09:00 The Quasi Particle concept and the GW method 1h0' ( Adriatico Guest House - Kastler Lecture Hall )
        Speaker: Andrea MARINI (CNR-ISM, Italy)
        Material: Video
      • 10:00 Coffee Break 30'
      • 10:30 Frequency dependence in GW approximation 40' ( Adriatico Guest House - Kastler Lecture Hall )
        Speaker: Dario Alejandro LEÓN VALIDO (CNR-NANO, Italy)
        Material: Video
      • 11:10 GW approximation in 2D materials 50' ( Adriatico Guest House - Kastler Lecture Hall )
        Speaker: Alberto GUANDALINI (CNR-NANO, Italy)
        Material: Video
      • 12:00 Lunch break 1h0'
      • 13:00 Poster session 1h30' ( Online )
    • 14:30 - 18:00 Hands-on
      • 14:30 A complete tour through GW simulation in a complex material (from the blackboard to numerical computation: convergence, algorithms, parallel usage) 3h30'
  • Wednesday, 6 April 2022
    • 09:00 - 14:00 THEORY 3: Excitons
      Location: Adriatico Guest House - Kastler Lecture Hall
      • 09:00 Derivation of the Bethe-Salpeter Equation and main physical concepts 1h0'
        Speaker: Fulvio PALEARI (CNR-NANO, Italy)
        Material: Video
      • 10:00 Group Photo 5'
      • 10:05 Coffee Break 25'
      • 10:30 The Bethe-Salpeter Equation: common approximations and practical implementations 1h0'
        Speaker: Davide SANGALLI (CNR-ISM, Italy)
        Material: Video
      • 11:30 Exciton dynamics from a many-body perspective 1h0'
        Speaker: Sivan REFAELY-ABRAMSON (Weizmann Institute, Israel)
        Material: Video
      • 12:30 Lunch break 1h30'
    • 14:00 - 18:00 Hands-on
      Location: Adriatico Guest House - Informatics Laboratory
      • 14:00 Calculating optical spectra including excitonic effects: a step-by-step guide 4h0'
    • 19:30 - 21:30
      • 19:30 Social Dinner 2h0' ( Tavernetta al Molo Restaurant )
        All participants are cordially invited to the Social Dinner
  • Thursday, 7 April 2022
    • 09:00 - 14:00 THEORY 4: Electron-phonon coupling
      • 09:00 Phonon modes and el-ph coupling (DFPT) 1h0' ( Online )
        Speaker: Elena CANNUCCIA
        Material: Video
      • 10:00 Lattice dynamics and Electron-Phonon coupling: a general overview 1h0'
        Speaker: Bartomeu MONSERRAT (University of Cambridge, UK)
        Material: Video
      • 11:00 Coffee Break 30'
      • 11:30 Electron-Phonon coupling a Yambo overview 1h0'
        Speaker: Claudio ATTACCALITE (CNRS, Aix-Marseille University, France)
        Material: Video
      • 12:30 Lunch break 1h30'
    • 14:00 - 18:00 Hands-on
      Location: Adriatico Guest House - Informatics Laboratory
      • 14:00 Electron-phonon coupling in the Yambo code 4h0'
  • Friday, 8 April 2022
    • 09:00 - 12:30 Python post-processing tools with Yambopy
      Location: Adriatico Guest House - Informatics Laboratory
      • 09:00 Quantum espresso tools: band structures 1h0'
        Speaker: Fulvio PALEARI, CNR-NANO, Italy and Alejandro MOLINA-SANCHEZ, University of Valencia, Spain
      • 10:00 Coffee Break 30'
      • 10:30 Yambo tools: databases and excitons 1h0'
        Speaker: Fulvio PALEARI, CNR-NANO, Italy and Alejandro MOLINA-SANCHEZ University of Valencia, Spain
      • 11:30 Research help-desk: how to apply MBPT in practice to my research project 1h0'