QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: spin on July 9, 2011, 18:51

Title: calculating the conductance of a molecule
Post by: spin on July 9, 2011, 18:51

Hi
I am a new user with VNL/ATK, for calculating the conductance of a molecule between 2 probe, what should I do?  ???

Title: Re: calculating the conductance of a molecule
Post by: zh on July 10, 2011, 10:55

Your question is too wide. The best way is to follow the example of Li-H2-Li. (http://quantumwise.com/documents/tutorials/latest/ATKTutorialDevice/index.html/)
This example includes the general steps for the study on the transport properties of a molecule coupled with two metal electrode. The conductance can be obtained from the calculation of transmission coefficient at E=0.

Title: Re: calculating the conductance of a molecule
Post by: spin on July 13, 2011, 18:26

I have calculated the HOMO and LUMO of the attached molecule, please take a look on it and kindly write the values to me, I wanna see that the results that I have calculated is same with yours.
tnx