QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: ams_nanolab on July 23, 2012, 08:31

Title: Extraction of Tight Binding hamiltonian from ATK ???
Post by: ams_nanolab on July 23, 2012, 08:31

How can I see the tight binding Hamiltonian elements for a particular system (say Bi2Te3 quintuple or MoS2 monolayer) from ATK??  ???

Title: Re: Extraction of Tight Binding hamiltonian from ATK ???
Post by: Anders Blom on July 25, 2012, 12:04

I'm not sure what you are looking for. Do you want the Hamiltonian used in ATK, or you want to fit a tight-binding model for these materials? The first is possible, although if you are using a tight-binding model then you basically already know what the Hamiltonian is, because it's defined by the model. The second is a big task, and nothing you just obtain just like that.

Title: Re: Extraction of Tight Binding hamiltonian from ATK ???
Post by: ams_nanolab on September 11, 2012, 07:26

I want to get the elements of the TB Hamiltonian that ATK uses, with it I am looking to do NEGF calculations. How to save the Hamiltonian matrix from ATK???

Title: Re: Extraction of Tight Binding hamiltonian from ATK ???
Post by: kstokbro on September 11, 2012, 12:47

see the post:
http://quantumwise.com/forum/index.php?topic=1548.0