Within the present project, we are building an internationally competitive theoretical physics environment to carry out application inspired basic research on materials properties and performance, to discover fundamental parameter-properties relations, to employ the generated knowledge for a design of novel advanced materials, and to transfer the knowledge to our experimental colleagues and industrial partners. At SNIC supercomputers, we will use novel efficient tools for materials modeling to guide and support design of novel advanced materials. Our simulations will be relevant for interpretation of experiments at large-scale facilities, like the MAX IV lab. We will address most challenging applications, relevant e.g. for quantum technology, hard-coating materials and multi-principal element thin films, nanoparticles with high catalytic activity, low-dimensional materials for supercapacitors, and for many other applications. The project will be organized in the form of several activities, corresponding to our on-going research supported by VR, VINNOVA, SSF, KAW, SFOs AFM and SeRC. The activities for the period from 18-07-01 until 19-06-30 include:
A1. Materials at extreme conditions: discovering fundamental relationships to accelerate knowledge-based design
A2. Theoretical support for materials design of functional surfaces for cutting tools, fuel cells, and batteries.
A3. Multifunctional 2D materials (MXenes) for energy storage.
A4. Highly efficient DFT+DMFT calculations.
A5. Nanoparticles for catalysis and medical image applications.
A6. Theoretical characterization of point defects in silicon carbide and other materials.