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Author Topic: Local Struct. / Projected Local DOS  (Read 8306 times)

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Offline Dipankar Saha

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Re: Local Struct. / Projected Local DOS
« Reply #15 on: July 15, 2015, 21:03 »
Dr. Anders Blom,

Perhaps...that might be for the pseudo potential term... (though I'm not sure about the non-local part  :-\) .../

But, what if we consider the other term,  that is the ...... electro-static potential  due an external filed, calculated through the Poisson solver... ......?? Is this calculated considering zero electron density?? If so...then, should it be added to the Electostatic Diff. Potential ??

Thanks in advance..... :)

Regards_
Dipankar
« Last Edit: July 15, 2015, 21:08 by Dipankar Saha »
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Offline Anders Blom

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Re: Local Struct. / Projected Local DOS
« Reply #16 on: July 15, 2015, 23:00 »
I'm not really sure what your actual question is. All terms are described here: http://quantumwise.com/documents/manuals/latest/ReferenceManual/index.html/chap.atkdft.html#sect2.atkdft.effectivepotential

The only trick thing is that we don't actually compute the Hartree potential, but only the difference compared to the neutral atom system. That's it.
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Offline Dipankar Saha

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Re: Local Struct. / Projected Local DOS
« Reply #17 on: July 16, 2015, 09:08 »
Quote from: Anders Blom on July 15, 2015, 23:00
The only trick thing is that we don't actually compute the Hartree potential, but only the difference compared to the neutral atom system. That's it.

Okayyyy..., now I understand.... / Thanks again Anders.... :)
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