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Transport Properties in Charged Compounds
Date: 2014/09/09 00:25
Name: Leone   <>

Dears colleagues,

I am interested in transport properties in two probe systems. Especially
Au(111)--Organometallic--Au(111). In this case the organometallic compound have charge +2. I have two questions:

1) The way Openmx handles the charge is problematic for the results?

2) The PAOs and Pseudopotentials have to be generated or the ones in openmx library work well in this case?

Thanks in advance.

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Re: Transport Properties in Charged Compounds ( No.1 )
Date: 2014/09/15 22:16
Name: Artem Pulkin  <>

Hi Leone,

It seems like you have metallic leads. I do not quite understand what problems are you expecting since any kind of charge will be screened. If your question is about SCF convergence - just try it, nobody is able here to tell you how it works in your particular case.

As for PAOs and Pseudopotentials, those from the database generally work well. Nothing to say more. Again, if you are expecting particular problem in the band structure of Au - try it and see.

Re: Transport Properties in Charged Compounds ( No.2 )
Date: 2014/09/16 01:21
Name: Leone  <>

Dear Artem,

Thanks very much for your reply.


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