Title:	Electronic theory of materials properties: from fundamental understanding towards materials design
DNr:	SNIC 2014/8-4
Project Type:	SNIC Large Compute
Principal Investigator:	Igor Abrikosov <igor.abrikosov@liu.se>
Affiliation:	Linköpings universitet
Duration:	2014-07-01 – 2015-07-01
Classification:	10304 20502 21001
Homepage:	http://www.ifm.liu.se/theomod/theophys/
Keywords:

Abstract

Within this project we will develop modern theory and novel software, significantly reducing number of approximations in our calculations and explicitly taking into account external conditions at which materials are considered in experiment and operate in technological applications. In this way we will make accuracy of our predictions comparable to or exceeding the experimental accuracy. We will investigate and identify, by means of state-of-the-art computer simulations, novel materials and phenomena with high strategic potential for future technological applications. Our approach to the materials design includes numerous collaborations with leading experimental environments. Thus, theory and applications are deeply interconnected through the research cycle technological challenge → theoretical solution → experimental verification → new material/technology. The proposed project will proceed along two principal directions: (i) competence development and (ii) competence transfer. Within the former, we will carry out simulations at realistic conditions by extending the theoretical treatment from zero to finite temperatures using our Temperature Dependent Effective Potential Method (TDEP). TDEP use will be extended from pure elements and compounds to alloys, as well as for studies of thermal transport. To account for the simultaneous effect of magnetic disorder and lattice vibrations in the paramagnetic state, we will use our Disordered Local Moment Molecular Dynamics method, DLM-MD. We will continue our engagement in simulations of many-electron effects using the Dynamical Mean Field Theory (DMFT) and we will proceed with development of our novel methodology, a unification of hybrid-DFT and DFT+U methods for the treatment of localized orbitals. We will develop fundamental understanding of the nanoparticles formation, as well as a glass-forming ability in nitrides and carbides within our new project FUNCASE. We will come up with reliable theoretical suggestions, and we will transfer the competence to a broad network of our collaborations with internationally leading experimental research environments. We will study materials at extreme conditions, nanostructured materials for hard-coating applications, contribute to engineering of advanced graphene-based materials, and simulate silicen, the Si equivalent of graphene. New materials and technologies developed in this way will be attractive for our industrial partners, while theoretical methods, visualization tools and now-how developed within this project will be highly beneficial for the broad research community.