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Some questions about transport
Date: 2015/06/23 00:57
Name: khalid   <>

Dear Researchers,
I apologize that this question is not really related to Openmx code rather concerning my research. I hope you would be kind enough to answer my questions.

1. As for the transport, the conductor region C must include a portion of leads (L0 and R0), but what is not sure to me is what should be the size of L0 and R0? How could
I dtermine the size?

2. Again, if the C0 is different than L0 or R0, should I have to relax the conductor region (L0-C0-R0) first before running any transport calculation? I am trying to simulate a quite
complicated structure which I failed to relax evern after many hundreds of iteration.

Thank you
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Re: Some questions about transport ( No.1 )
Date: 2015/06/24 01:09
Name: T. Ozaki


The extension of the central region by adding L0 and R0 is made in order to take account of
relaxation of electronic structure around the interfaces between the scattering region
and leads. Thus, in a strict sense one needs to check how transport properties are varied
as a function of the size of L0 and R0. A proper size of L0 and R0 must depend on problem
you are investigating. If such a systematic study tends to be hampered due to the size of
your system, you may be able to guess a proper size by performing benchmark calculations
for smaller but chemically similar systems.


Re: Some questions about transport ( No.2 )
Date: 2015/06/24 17:05
Name: khalid  <>

Thank you sir for your kind reply

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