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Description An ICTP Virtual Meeting


The School is live-streamed on the ICTP YouTube Channels.  The links for each session are available in the programme.

All hands-on are included in a Virtual Machine (VM) made for purpose, which must be pre-installed. Please follow the link for instructions.
 
The school will introduce students and young researchers to materials and molecular modelling with Quantum ESPRESSO (QE), covering basic concepts, recent advances and developments, with emphasis on density-functional-theory (DFT) based methods and High-Performance Computing (HPC).

Computational methods in electronic structure theory are a powerful tool for the understanding and the prediction of materials properties at the atomistic level. The combination of the progresses made by condensed matter theory with the increasing computing capabilities provided in HPC centers foster a great interest in computational materials science. Ab-initio electronic structure software like QE makes easily available such potentialities to a wide audience of scientists and students.

The school aims to train beginners in computational materials sciences to the efficient use of QE on modern massively parallel architectures, with special emphasis on the emerging architectures based on GPGPUs and on the use of advanced tools for generating, managing, storing, and sharing results.

Keynote Speakers:

  

Tutors:
S. BLÜGEL, Peter Grünberg Institut and Institute for Advanced Simulation, Germany
R. CAR, Princeton University, USA
F. MAURI, Sapienza University of Rome, Italy
N. SPALDIN, ETH Zurich, Switzerland
X. GONG, Fudan University, China

Lecturers:

S. BARONI, SISSA, Italy
M. BERCX, EPFL, Switzerland
P. BONFA', University of Parma, Italy
S. DE GIRONCOLI, SISSA, Italy
P. DELUGAS, SISSA, Italy
R. GEBAUER, ICTP, Italy
P. GIANNOZZI, University of Udine, Italy
A. KOKALJ, Jožef Stefan Institute, Slovenia
S. SCANDOLO, ICTP, Italy
A. STROPPA, CNR-SPIN, Italy
I. TIMROV, EPFL, Switzerland

Hands-on Lecturers:

A. P. SEITSONEN, École Normale Supérieure Paris, France
O. BASEGGIO, SISSA, Italy
R. BERTOSSA, SISSA, Italy
I. CARNIMEO, SISSA, Italy
A. URRU, ETH, Switzerland		   F. CONTE, University of Naples, Italy
P. CHANDRAMATHY SURENDRAN, Cochin University of Science and Technology, India
Y. CUI, SHU EDU, China
F. DOS SANTOS, EPFL, Switzerland
M. HUŠ, National Institute of Chemistry, Ljubljana, Slovenia
T. JIANG, SHU EDU, China
C. MALICA, SISSA, Italy
U. MONDAL, IISER Pune, India
P. PEGOLO, SISSA, Italy
M. POBERŽNIK, CNR-IOM, Italy
L. QIAO, SHU EDU, China
F. RAMIREZ, EPFL, Switzerland
M. SAFARI, SISSA, Italy
S. SAPPATI, Research Raman Institute, Bengaluru, India
C. SEWELL, EPFL, Switzerland
S. STAVRIC, University of Trieste, Italy
G. SUKANYA, ICTP, Italy
D. TISI, SISSA, Italy
N. VELANKANNI, ICTP, Italy






 


Registration: There is no registration fee.
 

Material

MaX School on Advanced Materials and Molecular Modelling with Quantum ESPRESSO | (smr 3622)
Go to day
  • Monday, 17 May 2021
    • 08:00 - 12:30
      • 08:00 Participant’s computer setup check 20'
      • 08:20 Opening remarks and general instructions 10'
        Speaker: Stefano BARONI (SISSA, Italy), Ralph GEBAUER (ICTP, Italy)
        Material: Video
      • 08:30 QUANTUM ESPRESSO: overview and basic functionalities. The self-consistent cycle. PBC: supercells and k-point sampling 1h30'
        Speaker: Ralph GEBAUER (ICTP, Italy)
        Material: Slides Video YouTube Live-streaming link
      • 10:00 Break and participant’s computer setup check 30'
      • 10:30 Hands-on: How to compile Quantum ESPRESSO. SCF calculations + post-processing – part 1. XCrySDen, PWgui, QE-emacs-modes, and PWTK 2h0' 
        Tutors:
Matic POBERŽNIK (SISSA, Italy)
Unmesh MONDAL (IISER Pune, India)
Matej HUŠ (National Institute of Chemistry Ljubljana, Slovenia)
Yaning CUI (SHU EDU, China)
        Speaker: Pietro DELUGAS (SISSA, Italy)
        Material: Slides Video YouTube Live-streaming link
    • 14:30 - 15:30
      • 14:30 Special guest lecture: Machine learning based ab initio molecular dynamics 1h0' 
        Chairperson: Stefano BARONI (SISSA, Italy)
        Speaker: Roberto CAR (Princeton University, USA)
        Material: Slides Video YouTube Live-streaming link
  • Tuesday, 18 May 2021
    • 08:30 - 12:30
      • 08:30 Charge densities and potentials. Systems in 0-1-2-3D. Metals vs. insulators. Non-magnetic vs. magnetic systems. 1h30'
        Speaker: Paolo GIANNOZZI (University of Udine, Italy)
        Material: Slides Video YouTube Live-streaming link
      • 10:00 Break 30'
      • 10:30 Hands-on: SCF calculations + post-processing – part 2. Exercises. 2h0' 
        Tutors: 
Cristiano MALICA (SISSA, Italy)
Matic POBERŽNIK (SISSA, Italy)
Subrahmanyam SAPPATI (IISER Thiruvananthapuram, India)
Lei QIAO (SHU EDU, China)
        Speaker: Anton KOKALJ (Jožef Stefan Institute, Slovenia)
        Material: Slides Video YouTube Live-streaming link
  • Wednesday, 19 May 2021
    • 08:30 - 12:30
      • 08:30 Forces, stresses, geometry optimisation. Chasing saddle points: the NEB method 1h30'
        Speaker: Pietro DELUGAS (SISSA, Italy), Anton KOKALJ (Jožef Stefan Institute, Slovenia)
        Material: Slides Video YouTube Live-streaming link
      • 10:00 Break 30'
      • 10:30 Hands-on: Optimizations, NEB. Automating the workflow (PWTK) 2h0' 
        Tutors:
Matic POBERŽNIK (SISSA, Italy)
Unmesh MONDAL (IISER Pune, India)
Felice CONTE (University of Naples, Italy)
Tao JIANG (SHU EDU, China)
        Speaker: Ari Paavo SEITSONEN (École Normale Supérieure, Paris)
        Material: Slides Video YouTube Live-streaming link
  • Thursday, 20 May 2021
    • 08:30 - 12:30
      • 08:30 Advanced functionals: higher accuracy (hybrids), strongly correlated materials (DFT+U), weakly bound systems (van der Waals) 1h30'
        Speaker: Stefano DE GIRONCOLI (SISSA, Italy)
        Material: Slides Video YouTube Live-streaming link
      • 10:00 Break 30'
      • 10:30 Hands-on: Functionals 2h0' 
        Tutors:
Sukanya GHOSH (ICTP, Italy)
Nandhakumar VELANKANNI (ICTP, Italy)
Andrea URRU (ETH, Switzerland)
Yaning CUI (SHU EDU, China)
        Speaker: Iurii TIMROV (EPFL, Switzerland)
        Material: Slides Video YouTube Live-streaming link
  • Friday, 21 May 2021
    • 08:30 - 12:30
      • 08:30 Density-functional perturbation theory: phonons 1h30'
        Speaker: Stefano BARONI (SISSA, Italy)
        Material: Slides Video YouTube Live-streaming link
      • 10:00 Group Photo 5'
      • 10:05 Break 25'
      • 10:30 Hand-on: DFPT 2h0' 
        Tutors:
Davide TISI (SISSA, Italy)
Mandana SAFARI (SISSA, Italy)
Srdjan STAVRIC (University of Trieste, Italy)
Matej HUŠ (National Institute of Chemistry Ljubljana, Slovenia)
        Speaker: Andrea URRU (ETH, Switzerland), Iurii TIMROV (EPFL, Switzerland)
        Material: Slides Video YouTube Live-streaming link
    • 14:30 - 15:30
      • 14:30 Special guest lecture - Ab initio Spinorbitronics — how the tiny spin-orbit interaction saves energy in information processing 1h0' 
        Chairperson: Alessandro STROPPA (CNR-SPIN, Italy)
        Speaker: Stefan BLÜGEL (Peter Grünberg Institut and Institute for Advanced Simulation, Germany)
        Material: Slides Video YouTube Live-streaming link
  • Monday, 24 May 2021
    • 08:30 - 12:30
      • 08:30 Time-dependent density-functional perturbation theory 1h30'
        Speaker: Iurii TIMROV (EPFL, Switzerland)
        Material: Slides Video YouTube Live-streaming link
      • 10:00 Break 30'
      • 10:30 Hands-on: TDDFPT 2h0' 
        Tutors:
Felice CONTE (University of Naples, Italy)
Srdjan STAVRIC (University of Trieste, Italy)
Praveen CHANDRAMATHY SURENDRAN (Cochin University of Science and Technology, India)
Tao JIANG (SHU EDU, China)
        Speakers: Iurii TIMROV (EPFL, Switzerland), Oscar BASEGGIO (SISSA, Italy)
        Material: Slides Video YouTube Live-streaming link
    • 14:30 - 15:30
      • 14:30 Special guest lecture - Phonons and second-order structural phase transitions in anharmonic quantum crystals 1h0' 
        Chairperson: Anton KOKALJ (Jožef Stefan Institute, Slovenia)
        Speaker: Francesco MAURI (Sapienza University of Rome, Italy)
        Material: Slides Video YouTube Live-streaming link
  • Tuesday, 25 May 2021
    • 08:30 - 12:30
      • 08:30 Introduction to Magnetism 1h30'
        Speaker: Alessandro STROPPA (CNR-SPIN, Italy)
        Material: Slides Video YouTube Live-streaming link
      • 10:00 Break 30'
      • 10:30 Hands-on: Introduction to Magnetism 2h0' 
        Tutors:
Ghosh SUKANYA (ICTP, Italy)
Nandhakumar VELANKANNI (ICTP, Italy)
Subrahmanyam SAPPATI (IISER Thiruvananthapuram, India)
Lei QIAO (SHU EDU, China)
        Speaker: Pietro DELUGAS (SISSA, Italy)
        Material: Slides Video YouTube Live-streaming link
  • Wednesday, 26 May 2021
    • 08:30 - 12:30
      • 08:30 AIMD/CPMD 1h30'
        Speaker: Sandro SCANDOLO (ICTP, Italy)
        Material: Video YouTube Live-streaming link
      • 10:00 Break 30'
      • 10:30 Hands-on: AIMD/CPMD 2h0' 
        Tutors:
Davide TISI (SISSA, Italy)
Paolo PEGOLO (SISSA, Italy)
Praveen CHANDRAMATHY SURENDRAN (Cochin University of Science and Technology, India)
Tao JIANG (SHU EDU, China)
        Speaker: Riccardo BERTOSSA (SISSA, Italy)
        Material: Slides Video YouTube Live-streaming link
    • 14:30 - 15:30
      • 14:30 Special guest lecture – Computational Studies of Interface in Photonvaltaic Device 1h0' 
        Chairperson: Wei REN (Shanghai University, China)
        Speaker: Xingao GONG (Fudan University, China)
        Material: Video YouTube Live-streaming link
  • Thursday, 27 May 2021
    • 08:30 - 12:30
      • 08:30 Quantum ESPRESSO on HPC and GPU systems: parallelization and hybrid architectures 1h30'
        Speaker: Pietro BONFA' (University of Parma, Italy)
        Material: Slides Video YouTube Live-streaming link
      • 10:00 Break 30'
      • 10:30 Hands-on: QE on HPC and GPU systems 2h0' 
        Tutors:
Riccardo BERTOSSA (SISSA, Italy)
Mandana SAFARI (SISSA, Italy)
Paolo PEGOLO (SISSA, Italy)
Yaning CUI (SHU EDU, China)
        Speakers: Pietro BONFA' (University of Parma, Italy), Ivan CARNIMEO (SISSA, Italy)
        Material: Slides Video YouTube Live-streaming link
  • Friday, 28 May 2021
    • 08:30 - 12:30
      • 08:30 High-throughput computing with the AiiDA platform. 1h30'
        Speaker: Marnik BERCX, EPFL Switzerland
        Material: Slides Video YouTube Live-streaming link
      • 10:00 Break 30'
      • 10:30 Hands-on. AiiDA 2h0' 
        Tutors:
Francisco RAMIREZ, EPFL, Switzerland
Christopher SEWELL, EPFL, Switzerland
Flaviano DOS SANTOS, EPFL, Switzerland
        Speaker: Marnik BERCX, EPFL, Switzerland
        Material: Video YouTube Live-streaming link
    • 14:30 - 15:40
      • 14:30 Special guest lecture – Finding happiness and saving the world with electronic structure calculations 1h0' 
        Chairperson: Sandro SCANDOLO (ICTP, Italy)
        Speaker: Nicola SPALDIN (ETH Zurich, Switzerland)
        Material: Slides Video YouTube Live-streaming link
      • 15:30 Closing remarks 10'
        Speaker: Elisa MOLINARI (MAX - Centre of Excellence, Italy)
        Material: Video
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