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Re^5: Can we determine Electrical Conductivity of Molecules?

Alex Granovsky

Dear Siddheshwar,

calculations in finite electric fields are typically used
to compute molecular response properties, such as dipole moments,
polarizabilities and higher-order non-linear optical (NLO) properties,
as well as their derivatives with respect to molecular geometry
etc...; especially for methods where analytical expressions are
not programmed. You may take a look at runtypes based on the use
of finite electric fields:


You may also take a look at runtyp=tdhf for analytical computations
of frequency-dependent NLO for Hartree-Fock and DFT.

KInd regards,
Alex Granovsky

On Sun Dec 30 '12 10:48am, Siddheshwar Chopra wrote
>Dear Pavel,
>I can just say that electron mobility is like the smoothness in the electron/hole motion... and as seen from the provided link, it is well connected to the conductivity....and drift velocity.. Also for smaller samples, i feel the small electric fields will have profound effects on conductivity... of course it will be quite different from macro one.


>On Sun Dec 30 '12 9:29am, Solntsev Pasha wrote
>>On Sat Dec 29 '12 5:14pm, Siddheshwar Chopra wrote
>>>Say for example electron mobility.

>>Dear Siddheshwar,
>>could you explain me, what you understand under "electron mobility"?
>>My understanding bring me to macro property. (


>>>On Sat Dec 29 '12 1:11am, Solntsev Pasha wrote
>>>>Dear Siddheshwar.
>>>>Electrical conductivity is a macro property of meter. Try to ask yourself what are  you looking for.

>>>>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?


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