QE2021 MaX Online School

Monday 17 May 2021

Morning Session 8:00 - 12:30

  • 8:00 Participant's Computer Check
  • 8:20 Opening remarks and general instructions
    • Speakers Stefano Baroni (SISSA, Italy), Ralph Gebauer (ICTP, Italy)
    • Material video
  • 8:30 Quantum ESPRESSO: Overview and basic functionalities. The self consistent cycle. PBC: supercells and k-point sampling
    • Speaker Ralph Gebauer (ICTP, Italy)
    • Material: Slides, Video
  • 10:00 Break and Participant's computer setup
  • 10:30 Hands-on: How to compile Quantum ESPRESSO. SCF calculations + post-processing – part 1. XCrySDen, PWgui, QE-emacs-modes, and PWTK.
    • Tutors: Matic POBERŽNIK (SISSA and CNR-IOM, 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

Afternoon Special Guest lecture. 14:30 - 15:30

Chairman Stefano BARONI (SISSA, Italy)

Machine learning based ab-initio molecular dynamics

  • Speaker Roberto CAR (Princeton University , USA)
  • Material: Slides, Video

Tuesday 18 May 2021

Morning session 8:30 - 12:30

  • 8:30 Charge densities and potentials. Systems in 0-1-2-3D. Metals vs. insulators. Non magnetic vs. magnetic systems.
    • Speaker: Paolo GIANNOZZI (University of Udine, Italy)
    • Material: Slides, Video
  • 10:00 Break
  • 10:30 Hands-on: SCF calculations + post-processing
    • Speaker Anton KOKALJ (Jožef Stefan Institute, Slovenia)
    • Tutors Cristiano MALICA (SISSA, Italy), Matic POBERŽNIK (SISSA, Italy), Subrahmanyam SAPPATI (IISER Thiruvananthapuram, India),Lei QIAO (SHU EDU, China)
    • Material: Slides, Video

Wednesday 19 May 2021

Morning session 8:30 - 12:30

  • 8:30 Forces, stresses, geometry optimization. Chasing saddle points: the NEB method.
    • Speakers: Pietro DELUGAS (SISSA, Italy), Anton KOKALJ (Jožef Stefan Institute, Slovenia)
    • Material: Slides, Video
  • 10:00 Break
  • 10:30 Hands-on: Optimizations, NEB. Automating the workflow (PWTK)
    • Speaker Ari Paavo SEITSONEN (Ecole Normale Superieure, Paris)
    • Tutors: Matic POBERŽNIK (SISSA, Italy), Unmesh MONDAL (IISER Pune, India), Felice CONTE (University of Naples, Italy), Tao JIANG (SHU EDU, China)
    • Material: Slides, Video

Thursday 20 May 2021

Morning Session 8:30 - 12:30

  • 8:30 Advanced functionals: higher accuracy (hybrids), strongly correlated materials (DFT+U), weakly bound systems (van der Waals)
    • Speaker: Stefano DE GIRONCOLI (SISSA, Italy)
    • Material: Slides, Video
  • 10:00 Break
  • 10:30 Hands-on: Functionals
    • Speaker: Iurii TIMROV (EPFL, Switzerland)
    • Tutors: Sukanya GHOSH (ICTP, Italy), Nandhakumar VELANKANNI (ICTP, Italy), Andrea URRU (ETH, Switzerland), Yaning CUI (SHU EDU, China)
    • Material: Slides, Video

Friday 21 May 2021

Morning session 8:30 - 12:30

  • 8:30 Density Functional Perturbation Theory: phonons
    • Speaker: Stefano BARONI (SISSA, Italy)
    • Material Slides, Video
  • 10:00 Break
  • 10:30 Hands-on: DFPT
    • Speaker: Andrea URRU (ETH, Switzerland)
    • Tutors: Davide TISI (SISSA, Italy),Mandana SAFARI (SISSA, Italy),Srdjan STAVRIC (University of Trieste, Italy),Matej HUŠ (National Institute of Chemistry Ljubljana, Slovenia)
    • Material: Slides, Video

Afternoon special guest lecture 14:30 - 15:30

Chairman: Alessandro Stroppa

  • 14:30 Ab initio Spinorbitronics — how the tiny spin-orbit interaction saves energy in information processing.
    • Speaker: Stefan BLÜGEL (Peter Grünberg Institut and Institute for Advanced Simulation, Germany)
    • Material Slides, Video

Monday 24 May 2021

Morning session 8:30 - 12:30

  • 8:30 Time dependent density-functional perturbation theory
    • Speaker Iurii TIMROV (EPFL, Switzerland)
    • Material Slides, Video
  • 10:00 Break
  • 10:30 Hands-on: TDDFPT'
    • Speakers: Iurii TIMROV (EPFL, Switzerland), Oscar BASEGGIO (SISSA, Italy)
    • 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)
    • Material Slides, Video

Afternoon special guest lecture 14:30 - 15:30

Chairperson: Anton KOKALJ (Jožef Stefan Institute, Slovenia)

  • 14:30 Phonons and second order strucural phase-transitions in anharmonic quantum crystals
    • Speaker Francensco MAURI (Università la Sapienza, Italy)
    • Material: Slides, Video

Tuesday 25 May 2021

Morning session 8:30 - 12:30

  • 8:30 Introduction to Magnetism
    • Speaker: Alessandro STROPPA (CNR-SPIN, Italy)
    • Material: Slides, Video
  • 10:00 Break
  • 10:30 Hands-on: Introduction to magnetism.
    • Speaker: Pietro DELUGAS
    • Tutors; Ghosh SUKANYA (ICTP, Italy), Nandhakumar VELANKANNI (ICTP, Italy),Subrahmanyam SAPPATI (IISER Thiruvananthapuram, India),Lei QIAO (SHU EDU, China
    • Material: Slides, Video

Wednesday, 26 May 2021

Morning session 8:30 - 12:30

  • 8:30 AIMD/CPMD
    • Speaker: Sandro SCANDOLO (ICTP, Italy)
    • Material Video
  • 10:00 Break
  • 10:30 Hands-on: AIMD/CPMD
    • Speaker; Riccardo BERTOSSA (SISSA, Italy)
    • Tutors: Davide TISI (SISSA, Italy), Paolo PEGOLO (SISSA, Italy), Praveen CHANDRAMATHY SURENDRAN (Cochin University of Science and Technology, India), Tao JIANG (SHU EDU, China)
    • Material Slides, Video

Afternoon special guest lecture. 14:30-15:30

Chairperson: Wei REN (Shanghai University, China)

  • 14:30 Computational Studies of Interfaces in Photonvaltaic Devices
    • Speaker: Xingao GONG (Fudan University, China)
    • Material: Video

Thursday, 27 May 2021

Morning Session 8:30-12:30
  • 8:30 Quantum ESPRESSO on HPC and GPU systems: parallelization and hybrid architectures
    • Speaker: Pietro BONFA' (University of Parma, Italy)
    • Material Slides, Video
  • 10:00 Break
  • 10:30 Hands-on: QE on HPC and GPU systems
    • Speakers: Pietro BONFA' (University of Parma, Italy), Ivan CARNIMEO (SISSA, Italy)
    • Tutors Riccardo BERTOSSA (SISSA, Italy), Mandana SAFARI (SISSA, Italy), Paolo PEGOLO (SISSA, Italy), Yaning CUI (SHU EDU, China)
    • Material: Slides, Video

Friday, May 28 2021

Morning session 8:30-12:30

  • 8:30 High-throughput computing with the AiiDA platform.
    • Speaker: Marnik BERCX, EPFL Switzerland
    • Material Video
  • 10:00 Break
  • 10:30 Hands-on: AiiDA
    • Speaker: Marnik BERCX, EPFL, Switzerland
    • Tutors: Francisco RAMIREZ (EPFL, Switzerland), Christopher SEWELL (EPFL, Switzerland), Flaviano DOS SANTOS (EPFL, Switzerland)
    • Material: Video

Afternoon session 14:30-15:40

Chairperson: Sandro SCANDOLO (ICTP, Italy)

  • 14:30 Special Guest Lecture: Finding happiness and saving the world with electronic structure calculation
    • Speaker: Nicola SPALDIN (ETH Zurich, Switzerland)
    • Material: Slides, Video
  • 15:30 Closing Remarks
    • Speaker: Elisa MOLINARI (MAX - Centre of Excellence, Italy)
    • Material Video