QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Aadhityan on June 6, 2018, 11:13

Title: Calculate dipole moment
Post by: Aadhityan on June 6, 2018, 11:13

How to calculate dipole moment in the transport direction the metal-molecule-metal junction?(only for that molecule)

Title: Re: Calculate dipole moment
Post by: Petr Khomyakov on June 6, 2018, 13:15

Please provide your definition of the dipole moment of the molecule in the metal-molecule-metal junction.

Title: Re: Calculate dipole moment
Post by: Aadhityan on June 6, 2018, 14:05

Kindly look below paper,

https://ieeexplore.ieee.org/document/6720894/

Title: Re: Calculate dipole moment
Post by: Petr Khomyakov 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.