Gallium pseudo with 13 valence electrons

Open bruneval opened this issue 3 years ago • 1 comments

Dear all,

Is there any plan to generate a Gallium pseudo potential with the 3d electrons in valence? In many crystals (GaAs, GaN etc), these electrons have a significant relaxation.

I know this is not an "issue", but rather a wish.

Best,

Fabien

Jul 19 '22 08:07 bruneval

Hi Fabien,

As far as I know, a small-core Ga ECP is not a top priority item at the moment for ccECPs. I know the Stuttgart group has a [Ne]-core ECP suitable for quantum chemistry calculations: http://www.tc.uni-koeln.de/PP/clickpse.en.html

In addition, the Ga ccECP might be OK for low-pressure systems judging by the GaH and GaO figures given in the original paper. The d-electron relaxation will partially be accounted for by the d-nonlocal channel given in the ccECP. Of course, this choice depends on the target accuracy of the study.

Best, Gani

Jul 25 '22 15:07 aannabe