Title:	Transport phenomena and nano-magnetic properties from first principles for engineering applications
DNr:	SNIC 2016/34-22
Project Type:	SNIC Large Compute
Principal Investigator:	Anna Delin <annadel@kth.se>
Affiliation:	Kungliga Tekniska högskolan
Duration:	2017-01-01 – 2018-01-01
Classification:	10304 10407
Homepage:	http://www.kth.se/en/ict/forskning/material-och-nanofysik
Keywords:

Abstract

The dominating theme in our ongoing and planned research is to investigate transport phenomena and their relation to spin motion and magnetic properties in nanosystems, using first-principles computational methods and multi-scale methods, such as atomistic spin dynamics. We also employ various model Hamiltonians and dynamic equations such as the discrete nonlinear Schrödinger equation. “Transport” is here used in a quite general sense and includes primarily transport of heat, spin, electrons, polarons and magnons. The research performed in the group relies entirely on the access to ample computing resources. The main methods we use are all based on density functional theory (DFT) in one way or another and consist of a mix of center-provided software and in-house developments. The research to be performed is divided into a number of subprojects: optimization of magnetic materials for magnonic and spin caloritronic devices, development of a combined spin and molecular dynamics method, skyrmion nucleation and annihilation on a discrete lattice, nanoscale control of heat and spin flow, p olaron formation and transport in conjugated polymers, graphene-based gas sensors, and magnetic properties of amorphous alloys. Regarding resources used, we find that we are consistently using more than the granted allocation. Our prognosis for 2017 is a need of about 900 kcore hours per month.