An intensive half-day online course on quantum chemistry on high-performance computing (HPC) systems will be organized by Austrian Scientific Computing (ASC) and EuroCC Austria on 2 July 2026.
Participants will explore the principles and practical execution of quantum chemistry calculations on modern HPC systems. Using NWChem, they 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.
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.
