SNIC SUPR
Exploring range-separated vdW-DF hybrids: molecular, metal, oxide, and adsorption benchmarks and applications
Dnr:

SNIC 2020/3-13

Type:

SNIC Large Compute

Principal Investigator:

Per Hyldgaard

Affiliation:

Chalmers tekniska högskola

Start Date:

2021-01-01

End Date:

2022-01-01

Primary Classification:

10305: Astronomy, Astrophysics and Cosmology

Secondary Classification:

10302: Atom and Molecular Physics and Optics

Tertiary Classification:

10407: Theoretical Chemistry

Allocation

Abstract

We apply to secure 12 months of 2021 computing resources (as well as storage) for the research programs of Chalmers architects of the van der Waals (vdW) density functional (vdW-DF) method for truly-nonlocal density functional theory (DFT) calculations. We apply to continue our present (12 month) large computation SNIC2019-2-19 (and medium storage SNIC2019-35-67) grants to broaden our launch and demonstration of the first range-separated nonlocal-correlation hybrids, termed vdW-DF-ahcx and vdW-DF2-ahbr. The overall goal is to seek a better theoretical understanding of DNA, of weak chemisorption of organics (including polymers), of (potentially) soft modes and phase transitions in oxides, in polymers, in magnetic and hybrid-organic-oxide ferroelectrics, and to map the anharmonic dynamics of peptides for understanding optical-response measurements. To that end we propose that a wider set of documentation projects joins the ongoing method launch.