High-accuracy vdW-DFs: Nonemperical theory for sustainable-energy solutions and DNA-marker spectra

NAISS 2023/3-22


NAISS Large Compute

Principal Investigator:

Per Hyldgaard


Chalmers tekniska högskola

Start Date:


End Date:


Primary Classification:

10304: Condensed Matter Physics

Secondary Classification:

10407: Theoretical Chemistry

Tertiary Classification:

10402: Physical Chemistry



We apply for a 12 month NAISS large-computing allocation during 2024 (NAISS medium storage at NSC and PDC for computing space as well as at C3SE, for housing our overall vdW-DF-progress database, will be sought separately). The computing resources that we seek are to enable the research programs in the groups of the computing-active Chalmers architects of the van der Waals (vdW) density functional (vdW-DF) method for truly-nonlocal density functional theory (DFT). We apply to continue and significantly expand our present large computing SNIC2021-3-18 allocation, given that we have two incoming postdoc arriving in January 2024. The new postdocs will work on a new project, i.e., the Chalmers Spectra-Design Initiative that we are starting in collaboration. Our proposal is motivated by pilot projects pointing to more exciting demonstration of the first range-separated hybrid (RSH) nonlocal-correlation functionals, termed vdW-DF-ahcx and vdW-DF2-ahbr. We see (thanks to significant recent in-house code investments that we completed 2022-2023 primarily under a recent SSF method project) unique opportunities to resolve outstanding scientific issues. These include reliable (strictly parameter-free and highly robust/accurate) predictions for key sustainable energy solutions and fast computational approaches to predict the ionization response as well as tracking the environment effect of such spectra. With these tools we intend to help the development of for example DNA markers that may later and by others provide in-situ and in-vivo insight on basic DNA function. We are also now set up to provide visualization of both the nature of weak-chemisorption binding (for example, of CO2 and H2 in metal-organic frameworks), of strain impact of molecular-crystal cohesion, and of the spatial structure in what can now rigorously but also easily compute (in a new DFT of electronegativity) as hot spots for impact of interactions by the DNA enviroment on the ionization spectra of modified base pairs.