Ab-initio Calculations for the Design of Functional Nanoscale Thin Film Materials
Title: Ab-initio Calculations for the Design of Functional Nanoscale Thin Film Materials
SNIC Project: LiU-compute-2022-11
Project Type: LiU Compute
Principal Investigator: Lars Hultman <larhu@ifm.liu.se>
Affiliation: Linköpings universitet
Duration: 2022-06-01 – 2023-06-01
Classification: 10304
Homepage: http://www.ifm.liu.se/materialphysics/thinfilm/


We apply for a continued and expanded ongoing LiU local project allocation to promote successful theoretical research around the Materials Design division and the Thin Film Physics division at Linköping University with more than 20 theoretical researchers pursuing computation. We have consistently over a number of years proven that we use allocated resources in an efficient and productive manner resulting in a large number of scientific publications and recognition in the form of prestigious grants from VR, SSF, Linköping University, Swedish Government’s SFO, KAW foundation, and more. Our Hallmark is to use state-of-the-art theory and supercomputer resources, hand in hand with experimental synthesis and characterization, to resolve scientific problems, discover novel materials, and enable novel advanced nanostructured material’s applications, ranging over such broad areas as energy storage, neutron detector materials, structural materials, hard protective coatings, piezo- and thermoelectric applications, and magnetic storage media and sensors. Since our computational group continues to increase in size and expertise to attack yet more complex problems by using more advanced computational methods, in particular ab-initio molecular dynamics and crystal structure predictions, limitations in supercomputer allocations is a key enabler for us. Allocated time will be used to continue our high-impact research and foster new theoretical researchers and let them try, fail and succeed. Our main software is VASP which is installed, optimized, scales well up to hundreds of cores, and supported at NSC. The crystal structure prediction code USPEX is also installed and used on Sigma. Allocated time at the LiU local Sigma thus serves as an enabling resource for our Large-scale SNIC project where we can have quick access to allocated time when needed but more importantly, can and is used to foster PhD students where they are able to get fast feedback in their effort to learn new codes and optimize their calculation strategies before moving into larger and more demanding projects using allocated time within our Large-scale SNIC project. Moreover, the access to the LiU local project also allows us to finalize important projects when needed instead of waiting weeks in the queue for SNIC resources. We invest the supercomputer resource to design new advanced functional materials and to train new theoretical researchers with vibrant international exchange. We accelerate materials developments through a process of combined computational and experimental research, on topics of strategic interest for the society, with potentials for new innovations in Swedish industry. We thus develop new methods that open up the possibility for discoveries, e.g., magnetic materials at high temperature or materials with disordered highly complex crystal structure like boron-rich solids. We use state-of-the-art approaches to discover novel materials of relevance for energy harvesting, loss-reduction, and storage. Also, we advance the position of large research infrastructure by presenting formidable and relevant computational challenges to the NSC center and their application experts, and by providing materials critical for neutron detecting components at the ESS under construction. We trust your continued support.