Author Topic: Semi Empirical device calculation  (Read 2823 times)

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Aadhityan

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Semi Empirical device calculation
« on: June 4, 2016, 10:59 »
For semi-empirical device calculation is it necessary to optimize molecule in DFT method. Is it produce better result?

Offline Anders Blom

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Re: Semi Empirical device calculation
« Reply #1 on: June 5, 2016, 23:19 »
It probably has a small effect if the molecule is already say "experimental", but on the other hand the transmission can depend quite strongly on the distance from the molecule to the surface, so for this I would focus on optimizing not so much the molecule, but the binding to the metal.