BEGIN:VCALENDAR VERSION:2.0 PRODID:-//CERN//INDICO//EN BEGIN:VEVENT SUMMARY:Quantum Chemistry Workflows at Scale on HPC Systems DTSTART:20261106T080000Z DTEND:20261106T120000Z DTSTAMP:20261102T150400Z UID:indico-event-408@events.asc.ac.at CONTACT:training@asc.ac.at DESCRIPTION:Start date:  6 November 2026\, 09:00 (CET)  Entry level:  B asicEnd date:  6 November 2026\, 13:00 (CET)  Subject area:  Quantum Ch emistryLocation:  ONLINE (Zoom)    Topics:  NWChemLanguage:  English    Target audience:  Industry\, public admin\, academiaPrice:  Free (f or eligible participants)    Organizers:  ASC / EuroCCExplore the princ iples and practical execution of quantum chemistry calculations on modern high-performance computing (HPC) systems in this intensive half-day online course. Using NWChem\, participants will learn how to construct and execu te a complete electronic structure workflow\, from molecular geometry opti mization to higher-accuracy energy refinement.Quantum chemistry can predic t molecular structure and properties from first principles — but accurac y comes at a computational cost. This course focuses on building efficient \, scalable quantum chemistry workflows for multi-node CPU clusters.Partic ipants will perform geometry optimizations with DFT\, validate structures through vibrational analysis\, and explore higher-accuracy methods such as MP2 for energy refinement. The course highlights the trade-offs between a ccuracy\, runtime\, and scaling across different electronic structure meth ods.HPC is integrated throughout\, covering parallel calculations\, resour ce allocation\, performance monitoring\, and scaling behavior on distribut ed systems. Practical exercises demonstrate how method choice and system s ize affect CPU\, memory\, and inter-node communication demands.By the end of the course\, participants will be able to design and execute complete\, reproducible quantum chemistry workflows – from structure preparation t o energy refinement – and efficiently run them on modern HPC systems for applications in bio and materials chemistry.Agenda & ContentFor a detaile d timetable and additional information\, please see Agenda & Content in th e left menu.Target audience\, eligibility & pricesEveryone is welcome who wants to learn how to run quantum chemistry workflows with NWChem at scale on HPC systems\, including students\, researchers\, and professionals fro m academia and industry with an interest in computational chemistry\, biop hysics\, structural biology\, or drug discovery.This course is open and fr ee of charge for all participants from academia\, industry\, and public ad ministration from EU and/or EuroHPC JU member countries.Entry level & prer equisitesBeginner – no prior experience with HPC is necessary.Basic know ledge of quantum chemistry is required. Applicants should further be comfo rtable with the UNIX/LINUX command line. Course formatThis course will be delivered as a LIVE ONLINE COURSE (using Zoom).Hands-on labsAll participa nts will get a temporary user account on one of the ASC systems to do the hands-on labs.You will use your own laptop or workstation to connect conve niently from your browser to the ASC Jupyterhub and do the hands-on exerci ses on a suitable CPU or GPU partition of the ASC.Accepted participants wi ll be contacted a few days before the course and asked to do a short pre-a ssignment that has to be completed before the course starts.LecturerThomas Haschka (Campus IT / HPC\, TU Wien)    Dr. Thomas Haschka is an Austr ian biophysicist and computational scientist specializing in molecular bio physics\, high-performance computing\, machine learning and Artificial Int elligence. He currently works as an AI Specialist in the dataLAB of the Hi gh-Performance Computing Unit at Campus IT\, TU Wien\, supporting advanced research infrastructure and data-driven innovation. With a PhD from Unive rsité de Reims Champagne-Ardenne (highest distinction)\, he has held rese arch positions at institutions such as the Pasteur Institute\, Paris Brain Institute\, and the American University of Beirut. His work spans molecul ar dynamics\, epidemiological modeling\, genomics\, and AI evaluation meth ods\, supported by strong expertise in GPU programming and cloud technolog ies. He combines academic research excellence with real-world industrial c onsulting experience.LanguageEnglishDate\, time\, and location06.11.2026\, 09:00 – 13:00 (CET)\, LIVE ONLINE COURSE (Zoom)RegistrationRegistration is required\, the registration form can be found on top of this page in t he menu on the left.Please register with your official institutional email address to prove your affiliation.You will get an automatic confirmation by email (subject starting with "[Indico] Registration")\, please check yo ur Spam/Junk folders.Following your successful registration\, you will rec eive further information a few days before the course.Please do not hesita te to contact us at training@asc.ac.at if you have any questions.Waitingli stAfter the number of registrations has reached its maximum or the registr ation form has been closed\, you may want to send us an email (training@as c.ac.at) stating that you are interested to be put on the waiting list (va cancies may occur due to cancelations\, etc.).To be able to do the hands-o n labs on the ASC systems please provide your full international mobile-ph one number for the two-factor authentication required to login to the ASC systems.Modification\, withdrawal & no-show policyYour registration is bin ding. Please only register for the course if you are really going to atten d.You can update your registration data or withdraw your registration anyt ime before the registration form has been closed via the link "Manage my r egistration" which you can find at the bottom of your automatic email conf irmation (subject starting with "[Indico] Registration").Alternatively\, o r after the registration form has been closed\, please inform us about you r cancelation or any change in your registration data (especially your mob ile-phone number) via email (training@asc.ac.at).No-show policy: If you do not cancel and do not show up at the course you will be blacklisted and e xcluded from future training events.OrganizersThis course is organized by Austrian Scientific Computing ASC (aka ASC Research Center\, TU Wien).Ackn owledgementsThis course is partially funded by the EuroCC 3 project.EuroCC 3 has received funding from the European High-Performance Computing Joint Undertaking (JU) under Grant Agreement No. 101306701. The JU receives sup port from the European Union‘s Digital Europe Programme and Germany\, Al bania\, Austria\, Belgium\, Bosnia and Herzegovina\, Bulgaria\, Croatia\, Cyprus\, Czechia\, Denmark\, Estonia\, Finland\, France\, Greece\, Hungary \, Iceland\, Ireland\, Italy\, Latvia\, Lithuania\, Luxembourg\, Malta\, M ontenegro\, the Netherlands\, North Macedonia\, Norway\, Poland\, Portugal \, Romania\, Serbia\, Slovakia\, Slovenia\, Spain\, Sweden\, Türkiye\, an d Kosovo.Funded by the European Union. Views and opinions expressed are ho wever those of the author(s) only and do not necessarily reflect those of the European Union or EuroHPC Joint Undertaking. Neither the European Unio n nor the EuroHPC Joint Undertaking can be held responsible for them.Natio nal co-funding for Austria was granted by Austrian Scientific Computing (A SC).\n\nhttps://events.asc.ac.at/event/408/ IMAGE;VALUE=URI:https://events.asc.ac.at/event/408/logo-4053892323.png LOCATION:Zoom (ONLINE) URL:https://events.asc.ac.at/event/408/ END:VEVENT END:VCALENDAR