Title:	Electronic theory of materials properties: from fundamental understanding towards materials design
DNr:	SNIC 2016/10-56
Project Type:	SNIC Large Compute
Principal Investigator:	Igor Abrikosov <igor.abrikosov@liu.se>
Affiliation:	Linköpings universitet
Duration:	2016-07-01 – 2017-07-01
Classification:	10304
Homepage:	http://www.ifm.liu.se/theomod/theophys/
Keywords:

Abstract

Successful development of our SNIC project "Electronic theory of materials properties: from fundamental understanding towards materials design" during last years made us confident that the traditional theoretical approach directed primarily towards an explanation of earlier experimental findings should receive a new dimension provided by an opportunity of predictive computational materials design. Within this project, we will obtain qualitatively new knowledge on the behavior of elemental materials, their alloys and compounds by greatly enhancing the range of variation of external parameters, disclosing fundamental structure-property relations and addressing the key challenge of the knowledge-based materials design. We apply for SNIC resources to carry out research supported by VR (new grant), SSF-SRL grant, 3 KAW projects and two Swedish Government Strategic Research Area grants. Our strategic tasks for the project period June 1, 2016 – May 31, 2017 include: 1. Studies of materials at extreme conditions with the aim to discover fundamental relationships and to use them to accelerate knowledge-based design; 2. Continuation of our development of the next generation of user-friendly theoretical tools with sufficient predictive power for the knowledge-based materials development and their applications in numerous collaborations with leading experimental groups, in Sweden and internationally; 3. Exploration of isotope-refined functional materials, which combines synthesis, characterization, and theory/modelling; 4. Theoretical modelling and experimental characterization of spectroscopic properties of nanoparticles. We are developing modern theory and novel software, continuously reducing number of approximations in our calculations and explicitly taking into account external conditions at which materials are considered in experiment and operate in industrial applications. We are making important discoveries. We are identifying, by means of state-of-the-art computer simulations, novel materials and phenomena with high strategic potential for future technological applications. We will develop the foundation for a paradigm shift within materials science, turning predictive theoretical search into a natural first step of the design process.