Rational and data-driven computational research on modern molecular materials
Title: |
Rational and data-driven computational research on modern molecular materials |
DNr: |
SNIC 2022/6-349 |
Project Type: |
SNIC Medium Storage |
Principal Investigator: |
Hans Ågren <hagren@kth.se> |
Affiliation: |
Uppsala universitet |
Duration: |
2023-01-01 – 2024-01-01 |
Classification: |
10407 10203 10602 |
Homepage: |
https://www.katalog.uu.se/empinfo/?id=N18-41 |
Keywords: |
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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.