SNIC
SUPR
SNIC SUPR
Atomic scale modeling using cluster expansions
Dnr:

SNIC 2018/6-38

Type:

SNAC Small

Principal Investigator:

Mattias Ångqvist

Affiliation:

Chalmers tekniska högskola

Start Date:

2018-08-16

End Date:

2019-09-01

Primary Classification:

10304: Condensed Matter Physics

Webpage:

Allocation

Abstract

This project will: 1. Distribute and train an ensemble of cluster expansions using a wide variety of fitting methods in the object of procuring the optimal cluster expansion model. 2. Use the constructed models to sample a wide variety of materials with a focus on thermoelectric materials with the goal to ultimately optimize these materials in terms of the thermoelectric conversion factor. In the end we hope to be able to provide a rationale for finding composition and stoichiometry that optimize materials properties.