Author Topic: Initial Density  (Read 3011 times)

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Offline Dipankar Saha

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Initial Density
« on: February 8, 2019, 16:00 »
Hi,
@ Device Algo. _ Initial Density:
What's the difference between  the types 'Neutral Atom' and 'Equivalent Bulk'?

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Dipankar

Offline Dipankar Saha

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Re: Initial Density
« Reply #1 on: February 8, 2019, 16:02 »
What is the role of 'Electrode Constraint' ?? 

Offline Petr Khomyakov

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Re: Initial Density
« Reply #2 on: February 8, 2019, 21:40 »
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).

Offline Petr Khomyakov

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Re: Initial Density
« Reply #3 on: February 8, 2019, 21:44 »
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.

Offline Dipankar Saha

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Re: Initial Density
« Reply #4 on: February 9, 2019, 07:40 »
Okay.... Thank you  Petr!  :)