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Re: Can we determine Electrical Conductivity of Molecules?

Jim Kress

On Thu Dec 27 '12 2:52pm, Siddheshwar Chopra wrote
>Dear Sir,
>I have read in the Firefly manual that we can apply Electric field to any sample. I wish to know what properties we can find by applying this Electric Field? Can I find Electrical Conductivity of molecules?


The simple answer is no, if you are referring to the electrical conductance or conductivity.  If you want to calculate these properties you will need to use a method such as Non-Equilibrium Green's Functions (NEGF).

This method is well described here:

Sample code as well as classes in the derivation and application of NEGFs can be found at:

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