QuantumATK Forum
QuantumATK => General Questions and Answers => Topic started by: zzhang on October 7, 2009, 03:13
-
Dear All,
I'd like to calculate the LDOS of a system as a function of both energy and momentum (k-points). Is there a script available for this already?
Thanks,
Zhiyong
-
Hi Zhiyong,
there is a bit of an ambiguity when it comes to LDOS, so I just want to make sure I understand the question right. Do you mean the DOS, projected onto real space (hence, "local"), for a given E and k? In that case, this is already a standard function (http://quantumwise.com/documents/manuals/ATK-2008.10/ref.calculatelocaldensityofstates.html).
-
Anders,
Thanks for the information. I have used this function before. I want project the DOS to, say a layer of atoms, for a given E and k. Actually I did something quite similar before but forgot the location of the scripts. If there is already a standard function or script that allows us to project the DOS to a layer of atoms or even a specific atom, it would be great.
Best,
Zhiyong
Hi Zhiyong,
there is a bit of an ambiguity when it comes to LDOS, so I just want to make sure I understand the question right. Do you mean the DOS, projected onto real space (hence, "local"), for a given E and k? In that case, this is already a standard function (http://quantumwise.com/documents/manuals/ATK-2008.10/ref.calculatelocaldensityofstates.html).
-
Hope this helps: http://quantumwise.com/forum/index.php?topic=69.0
It is not k-point resolved, only energy. We'll be adding lots more DOS-related analysis options in the near future, however.