Electronic structure and atomistic modelling for materials science
Title: Electronic structure and atomistic modelling for materials science
SNIC Project: SNIC 2019/2-25
Project Type: SNIC Large Compute
Principal Investigator: Andreas Larsson <andreas.1.larsson@ltu.se>
Affiliation: Luleå tekniska universitet
Duration: 2020-01-01 – 2021-01-01
Classification: 10304 10302 10407
Homepage: http://www.ltu.se/research/subjects/Tillampad-fysik?l=en


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 both electronic structure and atomistic modelling. 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 model material properties on two levels of theory: electronic structure theory and atomistic theory, such as molecular mechanics molecular dynamics (MM-MD), where the atom is the smallest building block. This modelling is complemented with quantum mechanical modelling based on density functional theory (DFT), which is used to model hundreds (up to thousands) of atoms in processes that make and break chemical bonds, while MM-MD is used to study the dynamics of millions of atoms for several nanoseconds. These two theories are combined in quantum mechanical molecular dynamics (QMD) that is used for the study of dynamic processes where chemical bonds are reformed. To describe the materials within this proposal it is often necessary to treat the quantum mechanical nature beyond the state-of-the-art method DFT, specifically with inclusion of relativistic effects, explicit electron correlation, and with the inclusion of proper description of van der Waals interactions between molecules and material surfaces. The inclusion of these effects adds another level of complexity to the simulations, rendering them even more time-consuming. As a particular strength of the group’s efforts with regard to MM-MD is that we extract parameters from our first principles electronic structure simulations to improve the description used in the atomistic theories. In this way we are able to do very precise predictions also from these empirical models. Our aim is always to make either predictive modelling of as yet studied systems and phenomena, and/or to make use of the empirical simulations to suggest new uses and developments of these newly described systems and effects. For this work to continue successfully we need ample computer resources.