Launching a range-separated vdW-DF-cx hybrid: Checking molecular, oxide, and adsortbate benchmarks
| Title: |
Launching a range-separated vdW-DF-cx hybrid: Checking molecular, oxide, and adsortbate benchmarks |
| DNr: |
SNIC 2019/1-36 |
| Project Type: |
SNIC Large Compute |
| Principal Investigator: |
Per Hyldgaard <hyldgaar@chalmers.se> |
| Affiliation: |
Chalmers tekniska högskola |
| Duration: |
2019-07-01 – 2020-01-01 |
| Classification: |
10305 10302 10407 |
| Homepage: |
http://fy.chalmers.se/~hyldgaard/SNIC |
| Keywords: |
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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.
