How can i calculate MPSH with different applied bias

[veritas001]

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

[A.G]

hi there
which version of ATK you use in your calculation 
I'm using vnl 2008 and I calculate MPSH easily

[veritas001]

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??

[A.G]

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,,,,,,,,,,,,,,,,,,,,,

[veritas001]

A. G

Thank you very much !!
 

[Mahdi]

Hi,
Could you please provide the script used for obtainig the MPSH states under different bias?

[Umberto Martinez]

You can follow this tutorial to learn how to do that:
http://quantumwise.com/documents/tutorials/latest/MolecularDevice/index.html/index.html