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QuantumATK => General Questions and Answers => Topic started by: rose on February 27, 2016, 19:25

Title: electron density in AC conductance
Post by: rose on February 27, 2016, 19:25

Hi to all,
I am trying to find and plot "electron density" for the structure in AC conductance tutorial of quantumwise as mentioned in the appendix of "Implement AC conductance as in Yamamoto et. al., PRB 81, 115448 (2010)". I got into lots of problem.
Anyone can write a code for it so I can learn it or at least guide me how I should do it. I though the electron density is calculated for each atoms but the size of G0 in this tutorial is far beyond the number of atoms or orbitals in atoms.
thanks in advanced
rose

Title: Re: electron density in AC conductance
Post by: Jess Wellendorff on February 29, 2016, 08:53

I am not sure which tutorial you refer to, but you will probably need the ElectronDensity or ElectronDifferenceDensity analysis objects:
http://www.quantumwise.com/documents/manuals/latest/ReferenceManual/index.html/ref.electrondensity.html (http://www.quantumwise.com/documents/manuals/latest/ReferenceManual/index.html/ref.electrondensity.html)
http://www.quantumwise.com/documents/manuals/latest/ReferenceManual/index.html/ref.electrondifferencedensity.html (http://www.quantumwise.com/documents/manuals/latest/ReferenceManual/index.html/ref.electrondifferencedensity.html)

Title: Re: electron density in AC conductance
Post by: Anders Blom on February 29, 2016, 13:00

Sorry, but your question really doesn't make much sense, "rose".
The electron density is not calculated per atom in DFT, it's a fundamental property of the system as a whole.
And how would G0 (conductance quantum) have any relation to the number of atoms?

Title: Re: electron density in AC conductance
Post by: rose on February 29, 2016, 17:04

Dear Dr Wellendorff,
I meant
http://quantumwise.com/documents/tutorials/latest/LowLevelEntities/index.html/chap.acconductance.html
in this tutorial. The reference is  Yamamoto et. al., PRB 81, 115448 (2010) and electron density is defined in the appendix of aforementioned paper. I try to find that.
yours
Rose

Title: Re: electron density in AC conductance
Post by: rose on February 29, 2016, 17:08

Dear Dr Blom,
It seems that I am lost in all the definitions. Sorry. It would be great if you could help me to write a code for electron density in this tutorial (based on PRB 81, 115448 (2010)-appendix). By the way, by G0 i meant the Green function of the basic system not the basic quantum conductance.
thanks in advanced
Rose

Title: Re: electron density in AC conductance
Post by: Anders Blom on March 1, 2016, 13:09

I suggest you contact the author of the article, they might have the script readily available.