Research at the Hylleraas Centre for Quantum Molecular Sciences entails many advanced software tools for simulations in chemistry, physics, and biology.
The Hylleraas Centre is today the largest computational chemistry community in Norway for development and applications and has about 60 active users on the national e-infrastructure services. The Centre employs close to 100 million CPU hours on an annual basis, using a wide range of commercial, free-license, and in-house software.
User liaison as a connection between NRIS and Hylleraas Centre
In some cases, major research organisations or Centres of Excellence have extensive activities, and many users, of the national e-infrastructure services. A User Liaison position can therefore be established to connect NRIS and the user group of researchers. The user liaison works closely with and supplements relevant NRIS teams.
"We have long had a substantial need for advanced user support to strengthen support and training for our Centre and to facilitate better use of the national resources.
From the Centre's perspective, Morten will be crucial for the development of the Hylleraas Software Platform (HSP)."Simen Reine, Senior Engineer at Hylleraas Centre
At the Hylleraas Centre for Quantum Molecular Sciences, Morten Ledum works as an Advances User Support User Liaison. He works 50 % at the IT department at the University of Oslo, on behalf of NRIS, and 50 % at the Hylleraas Centre.
Developing the Hylleraas Software Platform
The Hylleraas Software Platform will unify the many developmental and computational activities of the Centre, allowing complex computational environments and protocols, tailoring in-house software to modern hardware, and supporting its many users in novel ways.
Morten’s position is shared equally between the Hylleraas Centre and the AUS. Helping establish the platform as the default modus operandi at the Centre is critical. As such, Morten has worked mainly on developing the platform during 2022. His work has been fivefold:
- to streamline the interaction with the national computer resources
- to establish a customisable visualisation module
- to interface an in-house molecular dynamics code (HyMD)
- to develop teaching material for a school with 55 participants in January 2023, and
- to help set up the NIRD service platform solution for the school.
The Hylleraas Centre
Hylleraas Centre for Quantum Molecular Sciences develops and applies methods to simulate chemical processes and complex molecular systems, and interactions with fields and radiation. The Hylleraas Centre is a Norwegian Centre of Excellence shared equally between the University of Oslo and the University of Tromsø — The Arctic University of Norway, with the University of Oslo as the project owner. It receives an annual funding of 15 million NOK from The Research Council of Norway.