Author Topic: Calculate dipole moment  (Read 963 times)

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Aadhityan

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Calculate dipole moment
« on: June 6, 2018, 11:13 »
How to calculate dipole moment in the transport direction the metal-molecule-metal junction?(only for that molecule)

Offline Petr Khomyakov

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Re: Calculate dipole moment
« Reply #1 on: June 6, 2018, 13:15 »
Please provide your definition of the dipole moment of the molecule in the metal-molecule-metal junction.

Aadhityan

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Re: Calculate dipole moment
« Reply #2 on: June 6, 2018, 14:05 »

Offline Petr Khomyakov

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Re: Calculate dipole moment
« Reply #3 on: June 7, 2018, 09:17 »
There is no definition of the molecule dipole moment in the junction in that reference. Please define what you want to compute. This is a complex, heterogeneous system, meaning that partitioning of the total dipole might be rather ambiguous.
« Last Edit: June 7, 2018, 10:03 by Petr Khomyakov »