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

SNIC 2019/1-36

Type:

SNIC Large Compute

Principal Investigator:

Per Hyldgaard

Affiliation:

Chalmers tekniska högskola

Start Date:

2019-07-01

End Date:

2020-01-01

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 2019-2020 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 SNIC allocation because we intend to now launch and document the first range-separated hybrid based on our strictly nonempirical spin vdW-DF-cx exchange-correlation (XC) functional. The new range-separated hybrid functional, termed vdW-DF-ahcx, is defined by a formal analysis (completed in an ongoing VR project) of the vdW-DF-cx exchange hole. It is now coded in the Quantum Espresso DFT package with full acceleration for hybrid calculations through ACE. The vdW-DF-ahcx hybrid will be broadly released -- with the generic coding implemented through our library, termed `libvdwxc' , for highly scalable vdW-DF calculations -- when we have published a comprehensive testing and analysis of performance.