QMCPACK
Ruthenium pseudopotential
Dear Developers,
I hope this message finds you well. I am writing to inquire about the possibility of adding pseudopotentials for the Ruthenium. I believe that many users, including myself, would greatly benefit from this addition. Thank you for considering this request. I look forward to any updates you might have regarding this matter.
Best regards, Roman Fanta
Hi Roman,
The recent focus for ccECPs has been rare-earth elements, and I am not aware of any efforts on Ru ccECP. I agree that the Ru element is of wide interest, and ccECP will benefit future applications.
For the short term, perhaps you might be interested in a modified Stuttgart potential (attached). Although not as thoroughly tested as ccECPs, there are some atomic and solid state calculations for this potential, which agree reasonably with experiments; see the details here: https://journals.aps.org/prb/abstract/10.1103/PhysRevB.106.075127
I hope this helps, Gani
Hi Gani,
Thank you very much for your response and the invaluable information provided. I appreciate your suggestion on the modified Stuttgart potential and the attached resource. It's great to have insights into alternative approaches while awaiting developments on Ru ccECPs.
Warm regards, Roman
P.S. Do you have any insight or rough timeline on when we might expect developments on Ru ccECPs?
Hello,
I'll add Ru to the list of ccECPs to develop for the next batch. I'm not sure I can give an exact timetable on how quick the turnaround will be on that ECP. Currently, we are finishing up work on a batch of ccECPs that will add more heavy transition metals as well as an Gd. We usually release in batches and those can take time to work out the kinks for as we work on the elements in that set. I can try to update as that work gets underway.
Sincerely,
Ben
Dear Ben,
Thank you for adding Ru to the list for the upcoming batch of ccECPs; I appreciate your efforts and look forward to any updates you can provide on the progress.
Best, Roman Fanta
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.
