Title:	Thermal magnetic and vibrational excitations of multicomponent systems with large strain-induced interactions
DNr:	SNIC 2015/10-7
Project Type:	SNIC Large Compute
Principal Investigator:	Andrei Ruban <ruban@kth.se>
Affiliation:	Kungliga Tekniska högskolan
Duration:	2015-07-01 – 2016-07-01
Classification:	10304
Keywords:

Abstract

An accurate ab initio-based description of thermodynamic, kinetic, mechanical and magnetic properties of complex multicomponent systems with non-trivial magnetic, chemical and strain-induced interactions is an extremely complex task which requires the use of a multiscale approach, with a starting point at the electronic structure level. This is itself is a very challenging problem due to strong impact of temperature induced magnetic and vibrational excitations upon bonding in such systems. In this project the focus is on the quantitatively accurate descriptions of these excitations in multicomponent systems with the aim of creating efficient simplified models and solving some important materials science problems related to multicomponent alloys. This requires the use of the-state-of-the -art techniques, such as dynamical mean-field theory for magnetic excitations and ab initio molecular dynamics for lattice vibrations, which are extremely time-consuming themselves, without additional problems related to the structural complexity of the systems under investigation. This is the origin of the need for large computer resources. To some extent this is a continueation of the project "Finite temperature magnetism in metallic systems"