Launching and testing parameter-free hybrid van der Waals density functionals

Dnr:

SNIC 2017/1-174

Type:

SNAC Medium

Principal Investigator:

Per Hyldgaard

Affiliation:

Chalmers tekniska högskola

Start Date:

2017-07-01

End Date:

2018-01-01

Primary Classification:

10304: Den kondenserade materiens fysik

Secondary Classification:

10302: Atom- och molekylfysik och optik

Tertiary Classification:

10407: Teoretisk kemi

Webpage:

http://fy.chalmers.se/~hyldgaar/SNIC

Allocation

Abstract

Having developed -- and coded -- a set of robust hybrid vdW-DF versions (with and without screening) for broad use in molecular problem, we seek resources to now complete our launching by exploring the performance in a semiconductors/insulators like LiF, a set of oligoacenes (for which our Berkely collaborators already have G0W0 results) and further molecular and layered benchmark systems (some of the molecular tests are done but we expect feedback from referees). At the same time, we seek resources to start hybrid vdW-DF investigations of layered semiconducting substrates such as V2O5. This is a pilot study to check if is relastic to use in future catalysis explorations. Such large-scale problems are now computational feasible by use of hybrids (thanks to a second method development component that has been completed at Berkeley Labs). We have together with Berkeley labs written an adaptation of fully parallel DFT code that successfully merges these steps.