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DTSTART;TZID=Europe/Stockholm:20220303T090000
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DTSTAMP:20260424T011041
CREATED:20220114T123640Z
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SUMMARY:VeloxChem: Quantum Chemistry Towards Pre-exascale and Beyond - ENCCS/PDC
DESCRIPTION:Overview\nQuantum molecular modeling of complex molecular systems is an indispensable and integrated component in advanced material design\, as such simulations provide a microscopic insight into the underlying physical processes. ENCCS and PDC will offer training on using the VeloxChem program package. We will highlight its efficient use on modern HPC architectures\, such as the Dardel system at PDC and the pre-exascale supercomputer LUMI\, 50% of which is available to academic users of the consortium states\, including Sweden and Denmark. This event is for researchers and students already familiar with quantum chemistry that want to learn how to: \n\nPerform quantum chemical simulations of ground- and excited-state properties on large systems and with efficient use of HPC resources.\nUnderstand the performance considerations that influence algorithm design in quantum chemistry.\nEvaluate the best setup for large scale quantum chemical simulations on HPC hardware.\n\nLearning outcomes\nIn this workshop\, you will learn how to use the VeloxChem program package to: \n\nPerform quantum chemical simulations of ground- and excited-state properties of large systems.\nLeverage the aggregate resources of the modern HPC architectures like Dardel and the pre-exascale supercomputer LUMI to efficiently tackle large molecular systems.\nUse the Python application programming interface (API) of VeloxChem to analyze your results.\n\nPrerequisites\nWe assume that participants have: \n\nA sufficiently thorough prior knowledge of self-consistent field theory\, at the level presented in the Modern Quantum Chemistry textbook by Szabo and Ostlund.\nWorked previously with other quantum chemical software packages.\nSome familiarity with the Python programming language.\n\nAgenda\nTo be announced soon. \nRegistration\nPlease register by following this link https://events.prace-ri.eu/event/1291/registrations/951/ \nContact\nFor questions regarding this event please contact us at training@enccs.se. \n————\nThis training is intended for users established in the European Union or a country associated with Horizon 2020. You can read more about the countries associated with Horizon2020 here https://ec.europa.eu/info/research-and-innovation/statistics/framework-programme-facts-and-figures/horizon-2020-country-profiles_en
URL:https://enccs.se/events/events-2022-march-veloxchem-workshop/
LOCATION:Online
CATEGORIES:Collaboration Event,ENCCS Event
ATTACH;FMTTYPE=image/jpeg:https://media.enccs.se/2021/11/Veloxchem-34-event.jpg
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