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 2019/2-19 |
| Project Type: |
SNIC Large Compute |
| Principal Investigator: |
Per Hyldgaard <hyldgaar@chalmers.se> |
| Affiliation: |
Chalmers tekniska högskola |
| Duration: |
2020-01-01 – 2021-01-01 |
| Classification: |
10305 10302 10407 |
| Homepage: |
http://fy.chalmers.se/~hyldgaard/SNIC |
| Keywords: |
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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.
