Exploring range-separated vdW-DF hybrids: molecular, metal, oxide, and adsorption benchmarks and applications
Title: Exploring range-separated vdW-DF hybrids: molecular, metal, oxide, and adsorption benchmarks and applications
SNIC Project: SNIC 2020/3-13
Project Type: SNIC Large Compute
Principal Investigator: Per Hyldgaard <hyldgaar@chalmers.se>
Affiliation: Chalmers tekniska högskola
Duration: 2021-01-01 – 2022-01-01
Classification: 10305 10302 10407
Homepage: http://fy.chalmers.se/~hyldgaard/SNIC
Keywords:

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.