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About Onsite and Intersite interactions of DFT+U
Date: 2022/08/14 11:26
Name: Yosua

Dear All

I know we could include onsite interaction on DFT+U calculation by inserting certain U-values.
However, I did not find the explanation about insite interaction on the OpenMX manual.
I read in Quantum Espresso (QE) that we could address the hybridization case on atomic orbital by including V values in the calculation and it is called DFT+U+V.

I would like to ask:

Could we also include insite interaction (V) on DFT+U calculation?
Is there any way to insert the insite interaction on the DFT+U calculation?

I hope you can enlighten me about this case.

Thank you very much for your kind attention

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Re: About Onsite and Intersite interactions of DFT+U ( No.1 )
Date: 2022/08/16 09:13
Name: T. Ozaki


While OpenMX does not take account of the itersite interaction V explicitly, a kind of itersite interaction
may be included through the overlap between PAOs due to the properties of projection operators such as dual
and full projection operators. Since in each code, the treatment of the projection operators is different from the
others, I wonder that the quantitative comparison between the codes seems to be difficult.


Re: About Onsite and Intersite interactions of DFT+U ( No.2 )
Date: 2022/08/16 10:52
Name: Yosua

Dear Mr. Ozaki

Thank you very much for your explanation.

I will check it.




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