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 |
DNr: |
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: |
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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.