Title:	Ab-initio Calculations and Molecular Dynamics Simulations for the Design of Advanced Materials
DNr:	NAISS 2024/2-6
Project Type:	NAISS Large Storage
Principal Investigator:	Lars Hultman <larhu@ifm.liu.se>
Affiliation:	Linköpings universitet
Duration:	2024-07-01 – 2025-07-01
Classification:	10304 20501
Keywords:

Abstract

We apply for continuation of large scale NAISS storage (along with our NAISS Large Compute Spring application NAISS 2024/1-17) to advance thin film physics research at the very international front at Linköping University, with 15 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 high-impact scientific publications and recognition in the form of prestigious grants from VR, SSF, Linköping University, Swedish Government’s SFO, KAW foundation, Swedish Energy Agency, and more, as well as from interational scientific awards. We use state-of-the-art theory and supercomputer resources and data storage, 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 and production, neutron detector materials, structural materials, hard protective coatings, piezo- and thermoelectric applications, and magnetic storage media and sensors.