[QE-users] relation between Hubbard-U and core charge?

[Malte Sachs]

Dear DFT+U experts,

I am testing the hp.x code of the QE 6.4.1 version by calculating the 
Hubbard-U of simple binary actinides compounds in a "self-consistent"  
way. Within the same crystal structure and the same counter ions I find 
a perfect linear dependency of the U on the core charge Z of the 
actinide ions. I am a little bit surprised about this result. However, I 
am not sure if this is surprising at all. I would thankful for any help 
or hints regarding this issue.

Best regards,

Malte Sachs

-- 
Malte Sachs
Anorganische Chemie, Fluorchemie
Philipps-Universität Marburg
Hans-Meerwein-Straße 4
35032 Marburg (Paketpost: 35043 Marburg)
Tel.: +49 (0)6421 28 - 25 68 0
http://www.uni-marburg.de/fb15/ag-kraus/


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