Messages

1

General Questions and Answers / Re: Transmission Eigenstates - linear combination of the Bloch states

« on: August 17, 2017, 14:34 »

Thanks Daniele.

Can you explain what you mean by comparing them directly?

2

General Questions and Answers / Transmission Eigenstates - linear combination of the Bloch states

« on: August 17, 2017, 10:46 »

Dear QW and users,

I'm trying to identify and separate transmission eigenstates by similarity across energy and k-points. My issue is that if I have two eigenstates that contribute almost equally - in fact it changes across energy and k-points which one that contribute the most - I can't use the quantum number to identify them.

I was thinking that if I could get the e_a,n (the linear combination of Bloch states, http://docs.quantumwise.com/manuals/Types/TransmissionEigenstate/TransmissionEigenstate.html) then I could do the cross-product of the e_a,n vectors and similar eigenstates would be small compared to very different eigenstates.

So is it possible to get e_a,n?

I've tried the toArray method, but it is too heavy to save all eigenstates on a grid across many energies and k-points for such a comparison to be practical.

Maybe there is another way?

Thank you,
Anders

3

General Questions and Answers / Poisson solver

« on: July 18, 2017, 09:16 »

Dear QW and users,

Is it possible to use the poisson solver object separately from the calculator object?

I would like to solve the poisson equation (with Neumann bc) not with the electron density on the rhs but with volume current density which I have obtained from another calculation (GPAW). I wonder if this is possible with ATK?

Thank you,
Anders