the partial charge density corresponding to the band structure

[caocao]

Dear users
how could i calculate the partial charge density corresponding to the certain band in band structure.

[zh]

The concept of the partial charge density of a given band or eigenvalue is basically the same as the local density of states.
http://quantumwise.com/documents/manuals/latest/ReferenceManual/index.html/ref.localdevicedensityofstates.html
The summing up the the local density of states for the eigenvalues at a specified band will give the band-decomposed partial charge density.

[caocao]

thanks for your kind reply, could i make the input file by using VNL?
if i want to calculate the partial charge density corresponding to the defect state in band structure,
how can i know the  Eigenstate of this defect state?

[caocao]

and what is the different between the isosurface of certain eigenstate and the partial charge density corresponding to certain band in band structure

[zh]

Actually, the partial charge density is the squared eigenstate for a given k and eigenvalue.

[zh]

thanks for your kind reply, could i make the input file by using VNL?
if i want to calculate the partial charge density corresponding to the defect state in band structure,
how can i know the  Eigenstate of this defect state?

At first, you should know the band index of the defect state under study.

[Kim_W]

Actually, the partial charge density is the squared eigenstate for a given k and eigenvalue.

What's the relationship between partical charge density and bloch states?

[Petr Khomyakov]

The relation is exactly as described by zh, because the Bloch states are eigenstates.