BEGIN:VCALENDAR VERSION:2.0 PRODID:-//CERN//INDICO//EN BEGIN:VEVENT SUMMARY:Quantum Chemistry Workflows at Scale on HPC Systems DTSTART:20260702T070000Z DTEND:20260702T110000Z DTSTAMP:20260803T202200Z UID:indico-event-313@events.asc.ac.at CONTACT:training@asc.ac.at DESCRIPTION:Start date:  2 July 2026\, 09:00 (CEST)   Entry level:  Ba sicEnd date:  2 July 2026\, 13:00 (CEST)   Subject area:  Quantum Chem istryLocation:  ONLINE (Zoom)     Topics:  NWChemLanguage:  English     Target audience:  Industry\, public admin\, academiaPrice:  Free (for eligible participants)     Organizers:  ASC & EuroCC Austria Exp lore the principles and practical execution of quantum chemistry calculati ons on modern high-performance computing (HPC) systems in this intensive h alf-day online course. Using NWChem\, participants will learn how to const ruct and execute a complete electronic structure workflow\, from molecular geometry optimization to higher-accuracy energy refinement.Quantum chemis try can predict molecular structure and properties from first principles — but accuracy comes at a computational cost. This course focuses on bui lding efficient\, scalable quantum chemistry workflows for multi-node CPU clusters.Participants will perform geometry optimizations with DFT\, valid ate structures through vibrational analysis\, and explore higher-accuracy methods such as MP2 for energy refinement. The course highlights the trade -offs between accuracy\, runtime\, and scaling across different electronic structure methods.HPC is integrated throughout\, covering parallel calcul ations\, resource allocation\, performance monitoring\, and scaling behavi or on distributed systems. Practical exercises demonstrate how method choi ce and system size affect CPU\, memory\, and inter-node communication dema nds.By the end of the course\, participants will be able to design and exe cute complete\, reproducible quantum chemistry workflows – from structur e preparation to energy refinement – and efficiently run them on modern HPC systems for applications in bio and materials chemistry.Agenda & Conte ntFor a detailed timetable and additional information\, please see Agenda & Content in the 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 pr ofessionals from academia and industry with an interest in computational c hemistry\, biophysics\, structural biology\, or drug discovery.This course is open and free of charge for all participants from academia\, industry\ , and public administration from EU and/or EuroHPC JU member countries.Ent ry level & prerequisitesBeginner – no prior experience with HPC is neces sary.Basic knowledge of quantum chemistry is required. Applicants should f urther be comfortable with the UNIX/LINUX command line. Course formatThis course will be delivered as a LIVE ONLINE COURSE (using Zoom).Hands-on la bsAll participants will get a temporary user account on one of the ASC sys tems to do the hands-on labs.You will use your own laptop or workstation t o connect conveniently from your browser to the ASC Jupyterhub and do the hands-on exercises on a suitable CPU or GPU partition of the ASC.Accepted participants will be contacted a few days before the course and asked to d o a short pre-assignment that has to be completed before the course starts .LecturerThomas Haschka (Campus IT / HPC\, TU Wien)    Dr. Thomas Hasc hka is an Austrian biophysicist and computational scientist specializing i n molecular biophysics\, high-performance computing\, machine learning and Artificial Intelligence. He currently works as an AI Specialist in the da taLAB of the High-Performance Computing Unit at Campus IT\, TU Wien\, supp orting advanced research infrastructure and data-driven innovation. With a PhD from Université de Reims Champagne-Ardenne (highest distinction)\, h e has held research positions at institutions such as the Pasteur Institut e\, Paris Brain Institute\, and the American University of Beirut. His wor k spans molecular dynamics\, epidemiological modeling\, genomics\, and AI evaluation methods\, supported by strong expertise in GPU programming and cloud technologies. He combines academic research excellence with real-wor ld industrial consulting experience.LanguageEnglishDate\, time\, and locat ion02.07.2026\, 09:00 – 13:00 (CEST)\, LIVE ONLINE COURSE (Zoom)Registra tionRegistration is required\, the registration form can be found on top o f this page in the menu on the left.Please register with your official ins titutional email address to prove your affiliation.You will get an automat ic confirmation by email (subject starting with "[Indico] Registration")\, please check your Spam/Junk folders.Following your successful registratio n\, you will receive further information a few days before the course.Plea se do not hesitate to contact us at training@asc.ac.at if you have any que stions.WaitinglistAfter the number of registrations has reached its maximu m or the registration form has been closed\, you may want to send us an em ail (training@asc.ac.at) stating that you are interested to be put on the waiting list (vacancies may occur due to cancelations\, etc.).To be able t o do the hands-on labs on the ASC systems please provide your full interna tional mobile-phone number for the two-factor authentication required to l ogin to the ASC systems.Modification\, withdrawal & no-show policyYour reg istration is binding. Please only register for the course if you are reall y going to attend.You can update your registration data or withdraw your r egistration anytime before the registration form has been closed via the l ink "Manage my registration" which you can find at the bottom of your auto matic email confirmation (subject starting with "[Indico] Registration").A lternatively\, or after the registration form has been closed\, please inf orm us about your cancelation or any change in your registration data (esp ecially your mobile-phone number) via email (training@asc.ac.at).No-show p olicy: If you do not cancel and do not show up at the course you will be b lacklisted and excluded from future training events.Organizers                This course is jointly organized by Austrian Scientific Computing ASC (aka ASC Research Center\, TU Wien) and EuroCC Austria.Ackno wledgementsThis course is partially funded by the EuroCC 2 project.The pro ject has received funding from the European High-Performance Computing Joi nt Undertaking (JU) under grant agreement No 101101903. The JU receives su pport from the Digital Europe Programme and Austria\, Belgium\, Bulgaria\, Croatia\, Cyprus\, Czech Republic\, Denmark\, Estonia\, Finland\, France\ , Germany\, Greece\, Hungary\, Iceland\, Ireland\, Italy\, Latvia\, Lithua nia\, Luxembourg\, Montenegro\, Netherlands\, North Macedonia\, Norway\, P oland\, Portugal\, Romania\, Serbia\, Slovakia\, Slovenia\, Spain\, Sweden \, and Türkiye.Additional funding for the project comes from the Austrian federal ministries BMBWF and BMK.\n\nhttps://events.asc.ac.at/event/313/ LOCATION:Zoom (ONLINE) URL:https://events.asc.ac.at/event/313/ END:VEVENT END:VCALENDAR