QE2021 MaX Online School

Advanced Materials and Molecular Modelling with Quantum ESPRESSO

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.

Key Note Lecturers

  • 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

Tutors:

  • 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