SNIC SUPR
Multiphysics Modeling of Molecular Materials
Dnr:

SNIC 2020/3-29

Type:

SNIC Large Compute

Principal Investigator:

Hans Ågren

Affiliation:

Uppsala universitet

Start Date:

2021-01-01

End Date:

2022-01-01

Primary Classification:

10407: Theoretical Chemistry

Allocation

Abstract

The research in this project involves method development, programming and applications, where experimental theoretical collaboration always is at focus. Our computing activities are divided into four main areas: 1) Molecular Properties, Structures and Reactivity; 2) Multiscale modelling; 3) Macromolecular Chemistry and Biology; 4) Nano- and Bio-Photonics and Electronics. In collaboration with experimentalist we build up, step by step, know-how and understanding which makes us better suited to tackle complicated systems and processes in biology, chemistry and in the materials science. We aim to interpret modelling results in terms of chemical structure, properties and dynamics, where we deal with real problems by using models that join the accuracy of quantum mechanics and the applicability of classical physics. Our portfolio of modelling tools to do this is large, our computational resources have increased immensely, and so our knowledge, leading to a situation in the research field which is more promising and inspiring than ever before. In addition to interpreting experiment by answering “why”, we have now come close to the point of true predictive modelling. Nevertheless, the main challenges still lie ahead, as we describe in the project plan.