Multiphysics Modeling of Molecular Materials
Abstract
The research in this project involves, as before, 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, Spectroscopy, Structures and Reactivity; 2) Multiscale modelling and methods
development; 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 life and materials
sciences. 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 wide, our computational resources have increased
immensely, and so our knowledge, leading to a situation in our research fields which is more promising and
inspiring than ever before.
Our groups are also involved in computer science, making our codes perform optimally on modern computer
architectures as provided by SNIC and with wide ramifications with respect to e-Science projects, both
nationally and internationally. We have generated a considerable breakthrough in multiscale modelling and
presented new models within photophysics, nanoparticle technology, low-dimensional materials and biomedical
markers for diseases. New and unprecedented results have been introduced in these areas with considerable
academic as well as societal value. Our groups have extensively used Kebnekaise and Tetralith. This year we
would like to request increased time allocation on these systems as our modelling is very resource demanding.
