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Hubbard U calculation
Date: 2017/11/27 18:57
Name: Reza   <>

Dear Users and developers
Is it possible to calculate hubbard U in OPENMX? For example, in linear response method or self-consistency approach. Some codes can estimated Hubbard U term, but, I think it is not logical that we use other code U term for OPENMX!

Thank you
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Re: Hubbard U calculation ( No.1 )
Date: 2017/12/14 10:12
Name: Chi-Cheng Lee  <>

Hi Reza,

As far as I know, the calculation of self-consistency U has not been implemented in OpenMX.
But I think it should be fine to use a reasonable value of U for your calculation. According to my understanding,
the screened Coulomb interaction U is not a constant in reality and could have strong frequency dependence.
By treating U as a constant itself is already an approximation even though it could come from a self-consistency
scheme. So I wouldn't worry about the "logical" too much. The point is if the inclusion of U can give us new
physics to the studied systems and makes sense.


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