Author Topic: Question on Transmission Paths  (Read 3147 times)

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Offline kaypu

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Question on Transmission Paths
« on: October 9, 2018, 04:34 »
Dear QuantumWise staff:
I have read the paper exploring local currents in molecular juctions. http://www.nature.com/nchem/journal/v2/n3/pdf/nchem.546.pdf

As the author said, the local currents could divide into sigma and pi systems, how could i do the same thing in ATK?

Thanks

Offline Petr Khomyakov

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Re: Question on Transmission Paths
« Reply #1 on: October 9, 2018, 09:28 »

Offline kaypu

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Re: Question on Transmission Paths
« Reply #2 on: October 9, 2018, 11:13 »
Thank you Petr Khomyakov
Maybe I didn't make it clear. In the paper, the local current (transmission paths) can be devided into two parts, σ and π components (as shown in the attachment). In ATK, as far as i know, it only calculated the total local current(transmission paths). how could i devide the total local current into two parts (σ and π local current)?

Offline Petr Khomyakov

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Re: Question on Transmission Paths
« Reply #3 on: October 9, 2018, 14:43 »
I am not aware of such a feature in QuantumATK that can do this separation automatically, even so it might be possible to do this through scripting.

Offline kaypu

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Re: Question on Transmission Paths
« Reply #4 on: October 10, 2018, 02:19 »
Thank you for the reply
Could you offer us a Script file that could devide the total local current into two parts (σ and π local current)

Offline Petr Khomyakov

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Re: Question on Transmission Paths
« Reply #5 on: October 10, 2018, 08:11 »
I cannot offer you a script, but I can post it as an idea for developers to possibly implement such a feature in the future releases.

Offline kaypu

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Re: Question on Transmission Paths
« Reply #6 on: October 10, 2018, 08:12 »
thank you