Can ice be described from first principles?

The second Young CAS meeting took place at the Hylleraas Centre with the primary objective of implementing the concepts discussed during the initial meeting. The key areas of focus included: 

• Fine-tuning machine learning potentials 
• Efficiently running ORCA 6.0 for dataset generation 
• Developing machine learning algorithms for ice geometry generation 

Dr. Bore held his Young CAS second meeting, with his working group composed by  Henrique Musli Cezar, Morten Ledum and Anders Johansson, with a surprise one-day visit on Professor Boris Kozinsky from Harvard University.

Integration of machine learning with Density Functional Theory (DFT)

On very short notice, the Young CAS working group were fortunate to have Professor Boris Kozinsky from Harvard, who was Anders Johansson's PhD supervisor, to join us for this meeting.

Professor Kozinsky delivered an insightful talk to a packed Hassel Lecture Room, highlighting the work of his research group in the application of machine learning to computational chemistry. His presentation emphasized the integration of machine learning with Density Functional Theory (DFT) and the group's advancements in developing machine learning potentials. The first day concluded with a delightful dinner at Brasserie Coucou. 

Throughout the week, the Young CAS group adopted a hands-on approach, actively working towards the implementation of the three challenging objectives. The group enjoyed a second dinner outing at YummyHouse, a favorite among many members of the Hylleraas Centre. 

The meeting concluded on Friday with a talk by Anders Johansson, who discussed his work as a PhD student under Professor Kozinsky. Johansson elaborated on scaling up machine learning potentials to vast systems and running them on supercomputers.

Can Ice Be Described from First Principles? | CAS (cas-nor.no)

Acknowledge the support of the Centre

Bore acknowledges the support of the Centre for Advanced Study in Oslo, Norway that funded and hosted the research project "Can ice be described from first principles?”  during the academic year of 2023/2025. 

Date of meeting: 26th August, 2024 at the Hylleraas Centre, Oslo.