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Unfolded band structure spectral weights
Date: 2022/04/29 02:32
Name: Artem Pi   <>

I have been extensively using unfolding method with LCAO in OpenMX. For my research I am interested in the contributions for the spectral function from individual atomic orbitals. I have noticed that the negative weights often appear in the unfolded weights files. When those are summed up for the total spectral function, negative weights vanish.
Could you provide an insight on the meaning of the negative spectral weights and how do they appear during the calculation?

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Re: Unfolded band structure spectral weights ( No.1 )
Date: 2022/06/16 10:18
Name: T. Ozaki


The decomposition of the spectral function for individual atomic orbitals is made in a sense of the Mulliken population analysis.
It is known that the Mulliken population decomposed to a delocalized atomic orbital can be negative, which can be seen for elements
with a large cutoff radius of basis functions.
The issue has been discussed in many places, e.g.

So, the same issue must appear even in the unfolding method.



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