Author Topic: How can i calculate MPSH with different applied bias  (Read 4347 times)

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Offline veritas001

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Hello !

I am newbie user.

I  have an one question.

How can i calculate MPSH with different applied voltage?

just, I can calculate MPSH on zero voltage using molecular energy spectrum but i cannot calculate MPSH with different applied voltage. please

Offline A.G

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Re: How can i calculate MPSH with different applied bias
« Reply #1 on: December 9, 2014, 09:05 »
hi there
which version of ATK you use in your calculation  ???
I'm using vnl 2008 and I calculate MPSH easily

Offline veritas001

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Re: How can i calculate MPSH with different applied bias
« Reply #2 on: December 9, 2014, 11:13 »
Thanks to your reply  :-*

I'm using vnl 13.8.1.

I also calculate MPSH easily on zero bias. but under different bias (not zero bias), i cannot calculate the MPSH  ???

If you know this method or see the manual , let me know??

Offline A.G

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Re: How can i calculate MPSH with different applied bias
« Reply #3 on: December 9, 2014, 12:23 »
Hi there
I'll tell you how I calculate it in vnl 2008.10.0
 first: I use appropriate basis set may be like SZP or DZP then applying a voltage on left electrode while the second one is zero
second: Choosing projected Hamiltonian Eigenstates then in projected atoms box I write the total number of atoms in my system , lets say it is 100 atoms
third: In quantum number box if u want to see HOMO write 50 which is 100/2, if you want LUMO then write 51
HOMO-1 is 49 and LUMO+1 is 51.

thanks,,,,,,,,,,,,,,,,,,,,,

Offline veritas001

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Re: How can i calculate MPSH with different applied bias
« Reply #4 on: December 9, 2014, 13:17 »
A. G

Thank you very much !! :-* :-*
 

Offline Mahdi

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Re: How can i calculate MPSH with different applied bias
« Reply #5 on: October 22, 2015, 12:02 »
Hi,
Could you please provide the script used for obtainig the MPSH states under different bias?

Offline Umberto Martinez

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Re: How can i calculate MPSH with different applied bias
« Reply #6 on: October 22, 2015, 14:47 »