QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Tom on November 13, 2009, 15:01

Title: Can atk calculate one atom of local density of states
Post by: Tom on November 13, 2009, 15:01

   Hello
  I want to calculate local density of states about one atom .But in atk manu, I feel it just calculate one point of the energy.And I can't understand how to fix the quantum numbers KA and KB .
   I just want to know whether it can calculate the local density states about  monatomic in atk .How to choose the quantum numbers?

  Thanks a lot.

Title: Re: Can atk calculate one atom of local density of states
Post by: zh on November 14, 2009, 03:15

Maybe, "local density of states (LDOS) about one atom" mentioned by you means that you want to obtain the atom-projected density of states (DOS). The atom-projected density of states can not be obtained using calculateLocalDensityOfStates(). The definitions of atom-projected DOS and LDOS are different to each other. The more discussion about the DOS calculation may be found in this thread:
http://quantumwise.com/forum/index.php?action=printpage;topic=69.0 (http://quantumwise.com/forum/index.php?action=printpage;topic=69.0)

The quantum numbers KA and KB are used to characterize the coordinate of k point. In other words, it means that which k-point should be calculated. If your system is a monoatomic chain, this is one dimensional and hence the meaningful choice for quantum numbers is gamma point (i.e., (0, 0)). A detailed example could be found here:
http://quantumwise.com/documents/manuals/ATK-2008.10/chap.advtwoprobe.html#sect1.advtwoprobe.dos (http://quantumwise.com/documents/manuals/ATK-2008.10/chap.advtwoprobe.html#sect1.advtwoprobe.dos)