Efficient use of high-accuracy general-purpose vdW-DFs: Nonemperical theory for sustainable-energysolutions

SNIC 2022/3-16


SNIC Large Compute

Principal Investigator:

Per Hyldgaard


Chalmers tekniska högskola

Start Date:


End Date:


Primary Classification:

10305: Astronomy, Astrophysics and Cosmology

Secondary Classification:

10302: Atom and Molecular Physics and Optics

Tertiary Classification:

10407: Theoretical Chemistry



We apply to secure 12 months of 2023 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 SNIC2021-3-18 (and medium storage SNIC2021/6-287) grants to broaden our launch and demonstration of the first range-separated nonlocal-correlation hybrids, termed vdW-DF-ahcx and vdW-DF2-ahbr and to exploit our investments in analysis: We can from cheaper vdW-DF-cx calculations asserts when these more costly new range-separated hybrid vdW-DFs are needed. The overall goal is to seek a better theoretical understanding of DNA, of weak chemisorption of small pollutants in porous materials, of polymers on metals and oxides, and of Frontier orbitals in semiconductors and insulators. To that end we propose that a wider set of documentation projects now follow our launch of the basic range-separated hybrid vdW-DFs.