QMCPACK
Votes for the next few elements
Hi all, @prckent told me to let you know here. Definitely understand that you have your own priorities, but I thought it might be useful to have a discussion about what elements might be useful to add next. Here are my votes in order of priority:
Ba, Sr -- these appear in many materials of interest! La -- similar to Ba, Sr Ru -- finish the common 4D elements Sb, In -- common atoms Pb -- perovskites for example Rb, Cs -- show up in a lot of materials. Ce Eu
The other thing is that the SO effects from the 3d and 4d elements are not so small, and it appears that none of the 3d elements have SO coefficients, and some of the 4d elements (Rh is what I've seen) don't.
Thanks for all the work you're doing!
Hi @lkwagner, thanks for the feedback!
As it happens, this list completely overlaps the set currently being working on, with the exception of Pb. I expect it will be added to the current set.
I hadn't seen this comment myself, but I had been informed about it. We have worked to get everything ready and we have at least AREPs for pretty much all of the elements listed. However, all of the 4d elements we have done should have SO terms. The 3d's we have talked about, but the spin orbit contribution should be quite small for the 3rd row elements. What scale of energy contribution are you expecting from those?
FYI, the potentials from https://arxiv.org/abs/2505.18100 are now online (Rb, Sr, Cs, Ba, In, Sb, Pb, Ru, Cd, La, Ce, and Eu). Let us know if find any problems.
