SNIC SUPR
Launching a range-separated vdW-DF-cx hybrid: Checking molecular, oxide, and adsortbate benchmarks
Dnr:

SNIC 2019/2-19

Type:

SNIC Large Compute

Principal Investigator:

Per Hyldgaard

Affiliation:

Chalmers tekniska högskola

Start Date:

2020-01-01

End Date:

2021-01-01

Primary Classification:

10305: Astronomy, Astrophysics and Cosmology

Secondary Classification:

10302: Atom and Molecular Physics and Optics

Tertiary Classification:

10407: Theoretical Chemistry

Allocation

Abstract

We apply to secure 2020 computing resources for Chalmers architects of the van der Waals (vdW) density functional (vdW-DF) method for truly-nonlocal density functional theory (DFT) calculations. We apply for a large 12 month SNIC allocation because we intend to now launch and document the first range-separated hybrids based on our strictly nonempirical spin vdW-DF-cx exchange-correlation (XC) functional and a variant. The new range-separated hybrid functionals, termed vdW-DF-ahcx and vdW-DF2-ahbr, are defined by a formal analysis (completed in an ongoing VR project) of the relevant exchange holes. They are coded in the Quantum Espresso DFT package with full acceleration for hybrid calculations through ACE. The vdW-DF-ahcx and vdW-DF2-ahbr hybrids will be broadly released -- with the generic coding implemented through our library, termed `libvdwxc' , for highly scalable vdW-DF calculations -- when we have published the functional designs and a comprehensive testing and analysis of performance.