Title:	Ab-initio Calculations and Molecular Dynamics Simulations for the Design of Advanced Materials
DNr:	NAISS 2025/2-1
Project Type:	NAISS Large Storage
Principal Investigator:	Lars Hultman <larhu@ifm.liu.se>
Affiliation:	Linköpings universitet
Duration:	2025-07-01 – 2026-07-01
Classification:	10304 20501
Keywords:

Abstract

We apply for continuation of large scale NAISS storage (along with our NAISS Large Compute Spring application NAISS 2025/1-2) in order to accelerate our successful research on advanced functional thin film materials at the very international front, based on both computational modeling of materials and method development. 15 theoretical and as many experimental scientists are active in this material science computational research coupled with laboratory testing and verification. Our track record over several years demonstrates that the allocated resources are used most efficiently and productivly, resulting in a large number of high-impact scientific publications and recognition, including grants from VR, SSF, Linköping University, Swedish Government Strategic Research Area, KAW Foundation, Swedish Energy Agency, as well as from joint appointments and 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, superconductors, piezo- and thermoelectric applications, and magnetic storage media and sensors.