| Start date: | 2 July 2026, 09:00 (CEST) | Entry level: | Basic | |
| End date: | 2 July 2026, 13:00 (CEST) | Subject area: | Quantum Chemistry | |
| Location: | ONLINE (Zoom) | Topics: | NWChem | |
| Language: | English | Target audience: | Industry, public admin, academia | |
| Price: | Free (for eligible participants) | Organizers: | ASC & EuroCC Austria |
Explore the principles 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 execute a complete electronic structure workflow, from molecular geometry optimization to higher-accuracy energy refinement.
Quantum chemistry can predict molecular structure and properties from first principles — but accuracy comes at a computational cost. This course focuses on building efficient, scalable quantum chemistry workflows for multi-node CPU clusters.
Participants 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 accuracy, runtime, and scaling across different electronic structure methods.
HPC is integrated throughout, covering parallel calculations, resource allocation, performance monitoring, and scaling behavior on distributed systems. Practical exercises demonstrate how method choice and system size 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 to energy refinement – and efficiently run them on modern HPC systems for applications in bio and materials chemistry.
Agenda & Content
For a detailed timetable and additional information, please see Agenda & Content in the left menu.
Target audience, eligibility & prices
Everyone is welcome who wants to learn how to run quantum chemistry workflows with NWChem at scale on HPC systems, including students, researchers, and professionals from academia and industry with an interest in computational chemistry, 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.
Entry level & prerequisites
Beginner – no prior experience with HPC is necessary.
Basic knowledge of quantum chemistry is required. Applicants should further be comfortable with the UNIX/LINUX command line.
Course format
This course will be delivered as a LIVE ONLINE COURSE (using Zoom).
Hands-on labs
All participants 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 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 do a short pre-assignment that has to be completed before the course starts.
Lecturer
Thomas Haschka (Campus IT / HPC, TU Wien)
Dr. Thomas Haschka is an Austrian biophysicist and computational scientist specializing in molecular biophysics, high-performance computing, machine learning and Artificial Intelligence. He currently works as an AI Specialist in the dataLAB of the High-Performance Computing Unit at Campus IT, TU Wien, supporting advanced research infrastructure and data-driven innovation. With a PhD from Université de Reims Champagne-Ardenne (highest distinction), he has held research positions at institutions such as the Pasteur Institute, Paris Brain Institute, and the American University of Beirut. His work 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-world industrial consulting experience.
Language
English
Date, time, and location
02.07.2026, 09:00 – 13:00 (CEST), LIVE ONLINE COURSE (Zoom)
Registration
Registration is required, the registration form can be found on top of this page in the 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 your Spam/Junk folders.
Following your successful registration, you will receive further information a few days before the course.
Please do not hesitate to contact us at training@asc.ac.at if you have any questions.
Waitinglist
After the number of registrations has reached its maximum or the registration form has been closed, you may want to send us an email (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 to do the hands-on labs on the ASC systems please provide your full international mobile-phone number for the two-factor authentication required to login to the ASC systems.
Modification, withdrawal & no-show policy
Your registration is binding. Please only register for the course if you are really going to attend.
You can update your registration data or withdraw your registration anytime before the registration form has been closed via the link "Manage my registration" which you can find at the bottom of your automatic email confirmation (subject starting with "[Indico] Registration").
Alternatively, or after the registration form has been closed, please inform us about your cancelation or any change in your registration data (especially your mobile-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 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.
Acknowledgements
This course is partially funded by the EuroCC 2 project.
The project has received funding from the European High-Performance Computing Joint Undertaking (JU) under grant agreement No 101101903. The JU receives support from the Digital Europe Programme and Austria, Belgium, Bulgaria, Croatia, Cyprus, Czech Republic, Denmark, Estonia, Finland, France, Germany, Greece, Hungary, Iceland, Ireland, Italy, Latvia, Lithuania, Luxembourg, Montenegro, Netherlands, North Macedonia, Norway, Poland, Portugal, Romania, Serbia, Slovakia, Slovenia, Spain, Sweden, and Türkiye.
Additional funding for the project comes from the Austrian federal ministries BMBWF and BMK.
