Author Topic: query regarding molecular polarizability and electric field calculations  (Read 903 times)

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Offline dua.harkishan@yahoo.com

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Dear Sir/Madam,
Could you please tell me the procedure for calculating the following properties for the fullerene:
1. How to calculate the magnitude of molecular polarizability (ALPHA) using QuantumATK?
2. How to apply electric field for a molecule for performing only eigen value calculation (energy gap calculation)?
The structure is attached herewith.
Waiting for your kind reply.

Offline Anders Blom

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The easiest way to set up an electric field across a molecule would be add the metallic plates on either side of the molecule, sort of like how we did in this tutorial: https://docs.quantumatk.com/tutorials/opening_a_band_gap/opening_a_band_gap.html

Then molecular polarizability is the derivative of the dipole moment (see https://docs.quantumatk.com/manual/Types/ElectronDensity/ElectronDensity.html#usage-examples) as  function of the field strength.