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General Questions and Answers / Re: Questions about MPSH calculation
« on: March 15, 2010, 16:02 »
Thank you,zh！
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General Questions and Answers / Questions about MPSH calculation
« on: March 14, 2010, 11:05 »
Hi,everyone!
I am trying to do some MPSH calculations of two-probe system.the question is that how can I know which level is the HOMO ( or LUMO) of the super molecule in the central region.
Should I count the valence electrons and according to Pauli principle to divide this number by two?
To testify this, I construct a system of which the scattering region's configuration is same as that of electrode's unit cell. This is a periodic system, so the HOMO and LUMO should be near Fermi energy. But the result is Fermi energy is above the two energy level?
Can someone give me some detailed explanation?
Thanks for reading! Replies would be appreciated.
I am trying to do some MPSH calculations of two-probe system.the question is that how can I know which level is the HOMO ( or LUMO) of the super molecule in the central region.
Should I count the valence electrons and according to Pauli principle to divide this number by two?
To testify this, I construct a system of which the scattering region's configuration is same as that of electrode's unit cell. This is a periodic system, so the HOMO and LUMO should be near Fermi energy. But the result is Fermi energy is above the two energy level?
Can someone give me some detailed explanation?
Thanks for reading! Replies would be appreciated.
3
General Questions and Answers / Re: questions about k-resolved transmission
« on: January 23, 2010, 06:26 »
Thank you.
4
General Questions and Answers / questions about k-resolved transmission
« on: January 13, 2010, 10:31 »
Hello everyone!
Can someone give me explantion (or the details) about the calculation of transmission in ATK2008? The main part I cannot understand is why it is k-resolved. Thank you very much.
Can someone give me explantion (or the details) about the calculation of transmission in ATK2008? The main part I cannot understand is why it is k-resolved. Thank you very much.
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