Initial Density

[Dipankar Saha]

Hi,
@ Device Algo. _ Initial Density:
What's the difference between  the types 'Neutral Atom' and 'Equivalent Bulk'?

Best_
Dipankar

[Dipankar Saha]

What is the role of 'Electrode Constraint' ?? 

[Petr Khomyakov]

What's the difference between  the types 'Neutral Atom' and 'Equivalent Bulk'?

You may take a look at the two definitions of the initial density matrix for device calculations, https://docs.quantumwise.com/manual/Types/NeutralAtom/NeutralAtom.html and https://docs.quantumwise.com/manual/Types/EquivalentBulk/EquivalentBulk.html. One is constructed from individual atom densities, whereas the other one from the actual calculation of the central device region using periodic boundary conditions (i.e., bulk configuration).

[Petr Khomyakov]

What is the role of 'Electrode Constraint' ??

See the definition in the links in my previous reply. The self-consistent solution for device configuration does not depend on this parameter, just the convergence speed might change.

[Dipankar Saha]

Okay.... Thank you  Petr!