SUPR
Database for developing, testing, understanding, and launching vdW-DF-method progress
Dnr:

SNIC 2022/6-286

Type:

SNIC Medium Storage

Principal Investigator:

Per Hyldgaard

Affiliation:

Chalmers tekniska högskola

Start Date:

2023-01-01

End Date:

2024-01-01

Primary Classification:

10304: Condensed Matter Physics

Secondary Classification:

10302: Atom and Molecular Physics and Optics

Tertiary Classification:

10407: Theoretical Chemistry

Allocation

Abstract

This application concerns the building and use of a database of nature-of-binding analysis results to speed up a set of application projects: Our computational strategy is to exclusive use our new more costly range-separated hybrid (RSH) vdWDFs (especially the very recent AHBR) when we know it is necessary. Our point is that we can identify a need for validation of the results obtain via the cheaper consistent-exchange vdW-DF-cx calculations (that is our general-purpose first choice) alone by making analysis of those cheaper standard-vdW-DF results; The strategy is further described in the SNIC large computational application SNIC22/3-16. In short we need the database to enable a strategy of efficient RSH vdW-DF use The analysis database is an integral part of our intended focus on defining a new high-quality HQ-MOF(500) database in an international collaboration Chalmers/Upsala-KIST-Berkeley Labs. The HQ-MOF(500) database will be crafted /by extensive vdW-DF studies) to make it easier to use metal-organics frameworks (MOF) for molecular-energy systems -- and to simplify the future search for new and better MOFs. The need for having a large database of results (analysing binding energies and the nature of such binding across 500 MOF and many other systems) goes beyond simply having sufficient hard-disk room for massive applications of RSH vdW-DFs -- but that is also a strong reason for our application in itself. We note that for example AHBR does need significant extra disk space during runs compared with a standard vdW-DF run. For the HQ-MOF(500) database work we will be one DFT-exploration as well as the key DFT-result analysis and vdW-DF-development node in an international collaboration, Berkeley-KIST-Chalmers and -Uppsala, For a more complete description please see project description (that also explains the details of why this applications is closely linked to the SNIC LARGE Computational application SNIC22/3-16, that we have also just submitted. The applications for computing and storage reflect that our Chalmers vdW-DF program is not only expanding but also changing in the character of our immediate research focus. Thanks to changes in funding, and thanks to our international collaborations, we are significantly increasing the scope of our RSH vdW-DF application range while at the same time also working to make the AHBR even better. On top of that analysis comes the need to hold these final results (for energies along with density files) for all system-functional combinations. We therefore apply to have storage large enough so that we can hold a full database of analysis results for the very many systems (including 500 MOF) that we now start to address.