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QuantumATK => General Questions and Answers => Topic started by: caocao on November 21, 2011, 07:12

Title: the partial charge density corresponding to the band structure
Post by: caocao on November 21, 2011, 07:12

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

Title: Re: the partial charge density corresponding to the band structure
Post by: zh on November 21, 2011, 09:33

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 (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.

Title: Re: the partial charge density corresponding to the band structure
Post by: caocao on November 21, 2011, 10:56

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?

Title: Re: the partial charge density corresponding to the band structure
Post by: caocao on November 21, 2011, 11:57

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

Title: Re: the partial charge density corresponding to the band structure
Post by: zh on November 22, 2011, 12:54

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

Title: Re: the partial charge density corresponding to the band structure
Post by: zh on November 22, 2011, 12:56

Quote from: caocao on November 21, 2011, 10:56

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.

Title: Re: the partial charge density corresponding to the band structure
Post by: Kim_W on December 15, 2017, 08:32

Quote from: zh on November 22, 2011, 12:54

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?

Title: Re: the partial charge density corresponding to the band structure
Post by: Petr Khomyakov on December 15, 2017, 10:59

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