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Description
Materials are crucial to scientific and technological advances and industrial competitiveness, and to tackle key societal challenges — from energy and environment to healthcare, information and communications, manufacturing, safety and transportation. Computational science, with the current accuracy and predictive power, can play a very relevant role in this respect by boosting materials design and discovery.

In this scenario, scientific objectives and computational technological perspectives are nowadays more intertwined than ever. The MaX Centre (Materials Design at the Exascale), one of the nine Centres of Excellence for computing applications funded by the EU since 2015, has been acting along two core lines, namely, high-performance computing (HPC), in view of the transition to exascale architecture, and high-throughput computing (HTC), with the final aim of building a materials modelling ecosystem. The MaX Centre takes the opportunity of its general conference to share with the scientific community its current efforts and future perspectives, as well as to underline the state of the art of both the scientific and the technological innovation which can disruptively impact on material discovery in the next decade.

This conference aims at gathering scientists active in the field of materials modelling, together with HPC and HTC experts to discuss the most recent advancements in the field, including, but not limited to:
 
  • Advances in high performance computing for materials science
  • New avenues from data analytics/artificial intelligence in materials science
  • High throughput computing for materials discovery
  • Trends in high performance computing and codesign towards exascale
  • Novel algorithms for first principles simulations

Confirmed Invited Speakers include:

Stefano Baroni, SISSA (IT)
Luca Benini, Università  di Bologna (IT) & ETH (CH)
Stephan Bluegel, FZ-Juelich (DE)
Pietro Bonfà,  CINECA (IT)
Luigi Brochard, Lenovo HPC (FR)
Roberto Car, Princeton University, NJ (USA)
Ivan Carnimeo, SISSA (IT)
Juan Carrasquilla, Perimeter Institute (CA)
Carlo Cavazzoni, CINECA (IT)
Alessandro Curioni, IBM (CH)
Thierry Deutsch, CEA-Inac (FR)
Massimiliano Fatica, NVIDIA (USA)
Luca Grisanti, SISSA (IT)
Geoffroy Hautier, UCL-NAPS (BE)
Juerg Hutter, University of Zurich (CH)
Karsten Jacobsen, Technical University of Denmark (DK)
Anton Kohzenvnikov, CSCS (CH)
Boris Kozinsky, Harvard University (USA)
Lin Lin, University of California, Berkeley, CA (USA)
Stephan Mohr, BSC (ES)
Pablo Ordejon, icn2 (ES)
Dirk Pleiter, Juelich Supercomputing Center (DE)
Deborah Prezzi, CNR Nano (IT)
Maria Clelia Righi, Unimore (IT)
Davide Sangalli, CNR-ISM (IT)
Stefano Sanvito, Trinity College Dublin (IE)
Marivi Fernandez-Serra, Stony Brook University (USA)
Filippo Spiga, ARM (USA)
Thomas Sterling, Indiana University,  (USA)
Leopold Talirz, EPFL (CH)
David Wilkins, EPFL (CH)




 

Material

MaX Conference on the Materials Design Ecosystem at the Exascale: High-Performance and High-Throughput Computing | (smr 3161)
Go to day
  • Monday, 29 January 2018
    • 08:00 - 09:15 Monday, 29 January
      • 08:00 Registration and Administrative formalities 1h0' ( Lobby - Leonardo building ) 
        Slot reserved for Participants NOT staying at ICTP Guesthouses, and Faculty only.
(Participants staying at ICTP Guesthouses are registered automatically upon check-in at the guest house reception desks.)
AFTER registration, Visitors funded by the ICTP can collect their dues at the Operations Office c/o E. Fermi building, ground floor (Monday and Tuesday, 8:30-12:00/13:30-14:30).
      • 09:00 Welcome address & Introduction 15' ( Leonardo Building - Budinich Lecture Hall )
        Speaker: Elisa Molinari and Fernando Quevedo
    • 09:15 - 11:00 Trends in HPC
      • 09:15 Stagnation at Moore’s Nano-scale Barrier and an HPC Architecture Reboot 25'
        Speaker: T. Sterling (CREST, Indiana University)
        Material: Abstract Video
      • 09:40 Fenix: Realising a New Paradigm for Collaborative Supercomputing Research Infrastructures 25' ( Leonardo Building - Budinich Lecture Hall )
        Speaker: D. Pleiter (Jülich Supercomputing Centre)
        Material: Abstract Slides Video
      • 10:05 New HPC Architectures Landscape and Impact on Code Developments: the View of MaX 25'
        Speaker: C. Cavazzoni (CINECA)
        Material: Abstract Slides Video
      • 10:30 Coffee break 30'
    • 11:00 - 14:45 Advances in Electronic Structure I: Frontiers for technologies
      • 11:00 Ab-initio Green-Kubo Simulation of Thermal Transport in Liquids and Glasses: A Challenge to Theoretical Physics and to HPCTechnology 25'
        Speaker: S. Baroni (SISSA)
        Material: Abstract Video
      • 11:25 On the Enhanced Thermal Transport Properties of Graphene Nanofluids 25'
        Speaker: P. Ordejon (Catalan Institute of Nanoscience and Nanotechnology)
        Material: Abstract Slides Video
      • 11:50 New Energy Materials from Data-driven Computations of Transport Properties 25'
        Speaker: B. Kozinsky (Harvard School of Engineering and Applied Sciences)
        Material: Abstract Video
      • 12:15 Understanding Water/Solid Functional Interfaces for Photocatalysis and Electrochemical Applications 25'
        Speaker: M. Fernandez-Serra (Stony Brook U.)
        Material: Abstract Slides Video
      • 12:40 Lunch break 1h50'
    • 14:30 - 16:40 Codesign I
      • 14:30 Quantum Espresso on GPU Accelerated Systems 25' ( Adriatico Guest House - Kastler Lecture Hall )
        Speaker: M. Fatica (NVIDIA)
        Material: Abstract Slides Video
      • 14:55 GPU Acceleration of Plane-wave Codes Using SIRIUS Library 25' ( Adriatico Guest House - Kastler Lecture Hall )
        Speaker: A. Kozhevnikov (CSCS-Swiss National Supercomputing Centre)
        Material: Abstract Slides Video
      • 15:20 Scaling Performance in Power-limited HPC Systems 25' ( Adriatico Guest House - Kastler Lecture Hall )
        Speaker: L. Benini (U. of Bologna)
        Material: Abstract Slides Video
      • 15:45 Performance Prediction for Quantum ESPRESSO 25' ( Adriatico Guest House - Kastler Lecture Hall )
        Speaker: P. Bonfa' (CINECA)
        Material: Abstract Slides Video
      • 16:10 Coffee break 30'
    • 16:40 - 17:30 Codesign II
    • 17:30 - 19:30 Poster session with refreshments
      Location: Adriatico Guest House - Kastler Lecture Hall Area (Lower Level 1)
  • Tuesday, 30 January 2018
    • 08:30 - 11:00 New Algorithms
      • 08:30 Variational Formulation for finding Wannier Functions with Entangled Band Structure 25' ( Leonardo Building - Budinich Lecture Hall )
        Speaker: L. Lin (U. of California, Berkeley)
        Material: Abstract Slides Video
      • 08:55 Hartree-Fock Exchange with Localized Orbitals for Fast and Efficient Calculations with the Quantum ESPRESSO Code 25' ( Leonardo Building - Budinich Lecture Hall )
        Speaker: I. Carnimeo (U. of Udine and SISSA)
        Material: Abstract Video
      • 09:20 Efficient Computation of Sparse Matrix Functions for Large-Scale Electronic Structure Calculations: The CheSS Library 25' ( Leonardo Building - Budinich Lecture Hall )
        Speaker: S. Mohr (Barcelona Supercomputing Center)
        Material: Abstract Slides Video
      • 09:45 MaX Prize Ceremony 15'
        Material: Video
      • 10:00 Coffee break 30'
    • 10:30 - 14:00 Advances in Electronic Structure II: Frontiers for Technologies
      • 10:30 Spin-orbit Interaction — A path to Topological Matter in Real and Moment Space 25' ( Leonardo Building - Budinich Lecture Hall )
        Speaker: S. Blügel (Forschungszentrum Jülich and RWTH Aachen U.)
        Material: Abstract Slides Video
      • 10:55 Spintronics at the Interface 25' ( Leonardo Building - Budinich Lecture Hall )
        Speaker: Z. Zanolli (RWTH Aachen U. and ETSF)
        Material: Abstract Video
      • 11:20 Adsorption of Organic Molecules on Metals: A Computational Materials Science Approach 25' ( Leonardo Building - Budinich Lecture Hall )
        Speaker: A. Baby (U. of Milano-Bicocca)
        Material: Abstract Video
      • 11:45 Ab initio study of lubricant materials 25' ( Leonardo Building - Budinich Lecture Hall )
        Speaker: M.C. Righi (U. of Modena and Reggio Emilia, and Institute of Nanoscience of CNR Modena, Italy)
        Material: Abstract Video
      • 12:10 Lunch break 1h35'
    • 14:00 - 15:45 Advances in Electronic Structure III
      • 14:00 Pump and Probe Experiments from First Principles 25' ( Leonardo Building - Budinich Lecture Hall )
        Speaker: D. Sangalli (CNR-ISM)
        Material: Abstract Slides Video
      • 14:25 Predicting the Color of Natural Dyes Using Quantum Mechanics, Statistical Physics, and High-performance Computing 25' ( Leonardo Building - Budinich Lecture Hall )
        Speaker: L. Grisanti (SISSA)
        Material: Abstract Video
      • 14:50 Light Emission from Ultranarrow Graphene Nanoribbons: Edge and Termini Effects 25'
        Speaker: D. Prezzi (U. of Modena and Reggio Emilia, and Institute of Nanoscience of CNR Modena, Italy)
        Material: Abstract Slides Video
      • 15:15 Coffee break 30'
    • 15:45 - 16:35 Advances in Electronic Structure IV
      • 15:45 Adaptive and Localized Basis Functions for Linear Scaling, Large Systems and Complex QM Simulations 25' ( Leonardo Building - Budinich Lecture Hall )
        Speaker: T. Deutsch (CEA Grenoble)
        Material: Abstract Slides Video
      • 16:10 MP2, RPA and GW within the Gaussian and Plane Waves Method 25' ( Leonardo Building - Budinich Lecture Hall )
        Speaker: J. Hutter (U. of Zurich)
        Material: Abstract Slides Video
    • 17:00 - 19:00 Poster session
      Location: Adriatico Guest House - Kastler Lecture Hall Area (Lower Level 1)
  • Wednesday, 31 January 2018
    • 08:30 - 13:00 High-throughput Computing in Materials Science
      • 08:30 High-throughput Electronic Structure Theory: Are All Calculations Useful? 25'
        Speaker: S. Sanvito (Trinity College, Dublin)
        Material: Abstract Slides Video
      • 08:55 Two-dimensional Materials from High-throughput Computational Exfoliation of Experimentally Known Compounds 25' ( Leonardo Building - Budinich Lecture Hall )
        Speaker: N. Mounet (EPFL)
        Material: Abstract Slides Video
      • 09:20 Computational Screening of Solar Energy Materials 25' ( Leonardo Building - Budinich Lecture Hall )
        Speaker: K. Jacobsen (Technical U. of Denmark)
        Material: Abstract Slides Video
      • 09:45 Finding the Needle in the Haystack: Materials Discovery through High-throughput Ab Initio Computing and Data mining 25'
        Speaker: G. Hautier (UCLouvain)
        Material: Abstract Slides Video
      • 10:10 Materials Cloud, a Platform for Open Materials Science 25' ( Leonardo Building - Budinich Lecture Hall )
        Speaker: L. Talirz (EPFL)
        Material: Abstract Slides Video
      • 10:35 Coffee break 30'
    • 11:05 - 13:20 Data Analytics in Materials Science
      • 11:05 Deep Neural Networks and Molecular Dynamics 25'
        Speaker: R. Car (Princeton U.)
        Material: Abstract Slides Video
      • 11:30 A Machine Learning Perspective on the Many-body Problem in Classical and Quantum Physics 25'
        Speaker: J. Carrasquilla (Perimeter Institute for Theoretical Physics)
        Material: Abstract Slides Video
      • 11:55 Symmetry Matters: Learning Scalars and Tensors in Materials and Molecules 25'
        Speaker: D. Wilkins (EPFL)
        Material: Abstract Slides Video
      • 12:20 Graduation Ceremony - Master in High Performance Computing 15'
      • 12:45 Closing remarks 20'
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