Author Topic: optimization  (Read 2701 times)

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Offline naash

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optimization
« on: January 18, 2012, 06:08 »
does applying constrain in the first two layer of an electrode during optmization affect tranport behavior of a system when we calculate the tranmission properties o0f the same system

Offline kstokbro

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Re: optimization
« Reply #1 on: January 18, 2012, 16:30 »
This is very system dependent, it is not possible to give a general answer.
Check the reference below to see the effect of surface relaxation for a specific system

Theoretical study of the nonlinear conductance of Di-thiol benzene coupled to Au(1 1 1) surfaces via thiol and thiolate bonds

K. Stokbro, Computational Materials Science Volume 27, Issues 1–2, March 2003, Pages 151–160