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DTSTART;TZID=Europe/Stockholm:20230627T160000
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UID:submissions.pasc-conference.org_PASC23_sess128@linklings.com
SUMMARY:MS4D - High Performance and High Throughput Approaches in Material
  Science Simulations, a European Perspective
DESCRIPTION:Minisymposium\n\nEverything in life is made of a material, und
 erstanding materials is key to understanding the world. Simulations, the “
 third pillar of science”, are an essential tool for every material and che
 mistry scientist. The availability of data combined with machine learning 
 algorithms and High Performance Computing has made possible to create a ne
 w fourth pillar. However the evolution of computer architectures brought m
 ore powerful and diverse systems (expanding what is computationally achiev
 able) as well as the need to create new algorithms and scalable methods. T
 oday grand challenges in material discovery are approached using High Perf
 ormance Computing as well as High Throughput Computing and ensemble method
 ologies. This minisymposium brings together the expertise built over the y
 ears by material scientists and computational scientists in the European C
 entre of Excellence in HPC application and the equivalent UK initiative. A
 ll these projects are acting at the forefront of transition into the Exasc
 ale era with a particular attention at conceiving the new generation of sc
 ientific codes. We will ask invited speakers to share strategies, lessons 
 learnt and successes. To conclude we will host a panel of four people disc
 ussing the role of domain specific libraries in achieving portability, pro
 ductivity and performance in complex material science codes.\n\nHow Modula
 rity Can Help in Code Porting: The MaX Experience\n\nThe advent of several
  hardware to accelerate scientific applications strongly impacted software
  communities in the last years. The increasing complexity of computer arch
 itectures encouraged code modernization in order to leverage the available
  HPC technologies. In this task, a major role was played ...\n\n\nLaura Be
 llentani (CINECA)\n---------------------\nEnabling Exascale First-Principl
 es Materials Simulations with the PAX Project\n\nThe emergence of massivel
 y-parallel, heterogeneous exascale HPC presents both a great opportunity, 
 and a great challenge to first-principles materials modelling software. Th
 ese challenges are being tackled by the Particles At eXascale (PAX-HPC) pr
 oject, part of the UK's ExCALIBUR exascale readiness ...\n\n\nPhil Hasnip 
 (University of York)\n---------------------\nDomain Specific Libraries: A 
 Game Changer for Portability, Productivity, and Performance in Complex Mat
 erial Science Codes\n\nDomain Specific Libraries (DSL) are collections of 
 routines, types and functions aiming to perform specialised tasks and calc
 ulations in well-defined domain. In the area of material modelling, those 
 tasks include for example the computation of Hamiltonian eigenstates, char
 ge density and potential, a...\n\n\nFilippo Spiga (NVIDIA Inc.)\n---------
 ------------\nCombining the Power of High-Performance Computing, High-Thro
 ughput Ab Initio Calculations, and Machine Learning towards Materials Info
 rmatics\n\nThe progress in first-principles simulation codes and supercomp
 uting capabilities have given birth to the so-called high-throughput (HT) 
 ab initio approach, thus allowing for the identification of many new compo
 unds for a variety of applications (e.g. lithium battery and photovoltaic)
 . As a result, ...\n\n\nGian-Marco Rignanese (Université catholique de Lou
 vain)\n\nDomain: Chemistry and Materials\n\nSession Chair: Fabio Affinito 
 (CINECA)
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