New, general-purpose van der Waals density functional and optical-response calculations for functional materials
Title: New, general-purpose van der Waals density functional and optical-response calculations for functional materials
SNIC Project: SNIC 2013/26-23
Project Type: SNAC Large
Principal Investigator: Per Hyldgaard <hyldgaar@chalmers.se>
Affiliation: Chalmers University of Technology
Duration: 2014-01-01 – 2015-01-01
Classification: 10304 10407 10302
Homepage: http://fy.chalmers.se/~hyldgaar/SNIC
Keywords:

Abstract

We intend to apply and benchmark our recently derived and coded strengthening of the vdW-DF method that has now gained cabilities across general materials classes. An important research emphasis is here both our exploration (overlapping with Berkeley Labs activities) of polution control using physisorption on graphene and graphene derivatives and (in collaboration with other US and European groups) of the role of van der Waals binding in the structure, electronics as well as vibrational.-mode engineering within the layered van der Waals materials and heterostructures thereof. We will furthermore take the new accurate general purpose vdW-DF into a characterization also of traditional solids, including ferroelectrics, as we are finding that the performance our new vdW-DF in several cases exceeds that of traditional DFT descriptions in problems with complex response behaviors. In addition, we will combine vdW-DF with time-dependent density functional theory calculations to study solar energy harvesting and storage by absorption-induced morphology changes in in molecular systems.