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Date: 2017/01/20 22:21
Name: Peter Brodnicki

Dear Prof. Ozaki,

I wonder, how the total transmission function is defined in the non-collinear case? Is it possible to obtain spin-dependent transmission, like

T_{i} = sum_{occ} <psi(k)|sigma_{i}|psi(k)>, i=x,y,z ?

Regards, P. Brodnicki
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Re: dr ( No.1 )
Date: 2017/01/21 01:56
Name: Artem Pulkin

The total transmission function is defined by the Caroli expression as usual. OpenMX does not calculate spin-dependent transmission to the best of my knowledge. For the older version, I implemented such quantities by myself. If you are interested, I may share some codes. In the meanwhile you may look papers by Khomyakov and Brocks for the implementation details.

Artem
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