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DTSTAMP:20260902T004303Z
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DESCRIPTION:Overview\n\nQuantum molecular modeling of complex molecular sys
 tems is an indispensable and integrated component in advanced material des
 ign\, as such simulations provide a microscopic insight into the underlyin
 g physical processes. ENCCS and PDC will offer training on using the Velo
 xChem program package. We will highlight its efficient use on modern HPC a
 rchitectures\, such as the Dardel system at PDC and the pre-exascale super
 computer LUMI\, 50% of which is available to academic users of the consort
 ium states\, including Sweden and Denmark. This event is for researchers a
 nd students already familiar with quantum chemistry that want to learn how
  to:\n\n\n	Perform quantum chemical simulations of ground- and excited-sta
 te properties on large systems and with efficient use of HPC resources.\n	
 Understand the performance considerations that influence algorithm design 
 in quantum chemistry.\n	Evaluate the best setup for large scale quantum ch
 emical simulations on HPC hardware.\n\n\nLearning outcomes\n\nIn this work
 shop\, you will learn how to use the VeloxChem program package to:\n\n\n
 	Perform quantum chemical simulations of ground- and excited-state propert
 ies of large systems.\n	Leverage the aggregate resources of the pre-exasca
 le HPC clusters Dardel and LUMI to efficiently tackle large molecular syst
 ems.\n	Use the Python application programming interface (API) of VeloxChem
  to analyze your results.\n\n\nPrerequisites\n\nWe assume that participant
 s have:\n\n\n	A sufficiently thorough prior knowledge of self-consistent f
 ield theory\, at the level presented in the Modern Quantum Chemistry textb
 ook by Szabo and Ostlund.\n	Worked previously with other quantum chemical 
 software packages.\n	Some familiarity with the Python programming language
 .\n\n\nContact\n\nFor questions regarding this event please contact us at
  training@enccs.se.\n\nAgenda\n\nFor updated agenda please visit the even
 t's page at https://enccs.se/events/events-2022-march-veloxchem-workshop/
 \n\n------------------\nThis training is intended for users established in
  the European Union or a country associated to Horizon 2020.\n\n \nhttp
 s://events.prace-ri.eu/event/1291/
SUMMARY:[ONLINE] VeloxChem: Quantum Chemistry Towards Pre-exascale and Beyo
 nd – @ENCCS/PDC
URL;VALUE=URI:https://events.prace-ri.eu/event/1291/
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