Materials science through electronic structure and atomistic modelling

SNIC 2022/6-358


SNIC Medium Storage

Principal Investigator:

Andreas Larsson


LuleƄ tekniska universitet

Start Date:


End Date:


Primary Classification:

10304: Condensed Matter Physics

Secondary Classification:

10302: Atom and Molecular Physics and Optics

Tertiary Classification:

10407: Theoretical Chemistry



The Applied Physics group at LTU is a part of the Division of Materials Science, and we study the properties materials and their interfaces using electronic structure calculations, atomistic modelling and machine learning. The materials development in the information society is constantly moving in the direction of thinner layers and nano-structured materials, and measurements at smaller scales, in what is termed nanotechnology. In this regime information on the atomic scale is desirable and necessary, since atomic and molecular scale properties and processes govern material properties and their interactions. We use SNIC compute projects (SNIC 2022/3-29) to model material properties on two levels of theory: electronic structure theory and atomistic theory, such as molecular mechanics molecular dynamics. The majority of our data will be input and output data from simulations employing either of these two levels of theory. We expect to generate large amount of data, both in terms of the number of files and the total size, which we analyze using advanced techniques.