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Author Topic: optimized of any molecular device  (Read 2210 times)

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Offline asu

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optimized of any molecular device
« on: November 3, 2016, 20:26 »
To,
        Respected quantumwsie team

  please explain 

                              Did you optimized of any molecular device the atomic positions and lattice constants?

Thanks

asu
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Offline Ulrik G. Vej-Hansen

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Re: optimized of any molecular device
« Reply #1 on: November 4, 2016, 12:30 »
Yes, you should optimize the lattice constants of the materials before constructing the device. Please see our introductory tutorial to device calcualtions here: http://docs.quantumwise.com/tutorials/atk_transport_calculations/atk_transport_calculations.html

Additionally, we also have a tutorial on advanced device relaxation: http://docs.quantumwise.com/tutorials/device_relaxation/device_relaxation.html
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