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QuantumATK => General Questions and Answers => Topic started by: dua.harkishan@yahoo.com on March 1, 2024, 12:08

Title: query regarding molecular polarizability and electric field calculations
Post by: dua.harkishan@yahoo.com on March 1, 2024, 12:08

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.

Title: Re: query regarding molecular polarizability and electric field calculations
Post by: Anders Blom on March 4, 2024, 21:57

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.