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Implement nonlinear core correction

Open antoine-levitt opened this issue 4 years ago • 3 comments

https://aip.scitation.org/doi/10.1063/1.4793260

antoine-levitt avatar Oct 19 '20 08:10 antoine-levitt

And here is the data: https://github.com/cp2k/cp2k/blob/master/data/NLCC_POTENTIALS Shouldn't be too hard to do.

mfherbst avatar Oct 19 '20 13:10 mfherbst

The important equations are (A5) and (A6). It's just adding an atomic-centered gaussian density to the density used in the XC term. Trivial to do, and should be OK with our terms interface.

antoine-levitt avatar Nov 06 '20 19:11 antoine-levitt

Seems the NLCC is only useful for some elements though

antoine-levitt avatar Nov 06 '20 19:11 antoine-levitt

Also discussed in #759 .

azadoks avatar Oct 22 '22 08:10 azadoks

This is now done for UPF files and whenever PseudoPotentialIO provides NLCC.

mfherbst avatar Dec 09 '23 16:12 mfherbst