Hello,
I am interested in doing relativistic DFT calculations for Oganesson using the Abinit code. However, I could not find a good pseudopotential file for Og. I am just wondering if someone of you has ever generated one by chance? My understanding is that for heavy atoms a relativistic description of the electronic structure becomes necessary. So standard pseudopotential that does not includes spin-orbit interaction might not be useful. Any help on this?
Hello,
I have found a paper where ab-initio calculations for Oganesson were carried, including the generation of a pseudopotential.
As such, you might want to contact the authors for this, as a quick look on their related publications shows that they seem to have an extensive knowledge for the generation of pseudopotentials of ultra-heavy elements such as Oganesson.
The paper : O. R. Smits, J.-M. Mewes, P. Jerabek, P. Schwerdtfeger, Angew. Chem. Int. Ed. 2020, 59, 23636.
Thank you very much for your response. I'm aware of this paper, but I haven't been in touch with the authors. I think I'll try and contact them.
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