Materials Science
The research within materials science starts from the smallest of building blocks to see how they combine to produce the properties of materials.
Current projects:
Methods for magnetism and magnetization dynamics
We develop new theories and computational methods to study and understand fundamental magnetic phenomena. These methods are applied to predict new functional magnetic materials needed for future sustainable applications.
Long-term project, period 2010–present
PI/contact: Olle Eriksson
University: Uppsala University
Materials Theory
Skyrmions, particle-like winding magnetic structures, might be utilized in future computational applications. The image illustrates a skyrmion that has been stabilized by interfacial chemical disorder.
Chemistry of complex materials
Materials chemistry is of tremendous industrial importance (catalysis, batteries, pollution control, functional surfaces, ...) and at the same time these systems are hugely complex. This complexity is the overarching e-science challenge that we want to conquer. To achieve this goal we develop methods and models for multiscale simulation and characterisation, using a mix of physics-based and data-driven methods.
Long-term project, period 2010–present
PI/contact: Kersti Hermansson and Peter Broqvist
University: Uppsala University
Condensed matter chemistry
Assembling a toolbox for atomistic simulations of clay: Validation of experiments and coarse-grained modelling
The aim of the project is to develop tools to study the structure and swelling of clay grain layers at both coarse and atomic levels. Clays, which have been important for human use since ancient times, acquire their unique properties when they come into contact with water and swell. This makes them valuable in applications such as building materials and industry, as sealing materials for nuclear and mining waste. Our research focuses on how the microscopic structure of clay is affected by the physicochemical properties of the solution and the presence of different molecules, with the aim of modeling larger and more complex systems efficiently.
Period: 2022–2024
PI/contact: Marie Skepö
University: Lund University
New algorithm for neutron and X-ray scattering in concentrated samples
The project will use computer simulations and advanced scattering theory in combination with experiment to predict and understand neutron and X-ray scattering in crowded bio-molecular solutions. The ambitious goal is to produce a new, highly efficient computational tool to describe molecular shape anisotropy and many-body interactions. Importantly it will incorporate the effect of water solvation layers to the scattering signal which is routinely neglected in the field.
Period: 2022–2024
PI/contact: Mikael Lund
University: Lund University
Magnetic metals modelling
The major novelty of the current project lies in the usage of spatio-temporal two-particle correlation functions of correlated electrons (calculated using dynamical mean-field theory, DMFT) to extract the properties of the magnetization dynamics while taking into account the itinerant nature of the electrons in magnetic metals. Recent computational improvements are for the first time enabling the computation of these correlation functions in realistic models (multi-orbital, with spin-orbit coupling, etc.). With the combined technical expertise available in our team, we are ideally positioned to drive this field forward.
Period: 2023–2024
PI/contact: Erik van Loon
University: Lund University
High-resolution computational modelling of domain formation in metal halide perovskite nanocomponents: Targeting next-generation solar energy technology
In the last few years, perovskites have been identified as an alternative material for solar cells, providing properties comparable to, or exceeding, those of the commonly used silicon. In addition, solar cells based on perovskite can be manufactured for a fraction of the cost and energy required when using silicon. A major focus has been put on Metal Halide Perovskites (MHPs), but to harness the high performance offered by MHPs in optoelectronic devices such as solar cells, and to ensure long-term device reliability, the current gaps in understanding of the relationships between nanoscale structure and properties in MHPs must be bridged. In order to do so, the project will take advantage of atom-scale phase field crystal (PFC) simulations to characterize the evolution of domains and defects in MHPs.
Period: 2024–2025
PI/contact: Håkan Hallberg
University: Lund University
Data-inspired engineering of backstage atoms in quantum chemistry
The primary focus of this project is on developing and fine-tuning a toolbox for the approximate treatment of large systems, through a data-driven design of pseudo-atoms for the periphery of the most important part of a molecule or crystal.
Period: 2025–2026
PI/contact: Valera Veryazov
University: Lund University