QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: ams_nanolab on November 4, 2015, 19:16

Title: Slater Koster parameters from DFT simulation
Post by: ams_nanolab on November 4, 2015, 19:16

Can it be possible to generate Slater Koster parameters, or tune existing parameters in ATK to DFT calculations? Is there any way to generate TB parameters using ATK?

Title: Re: Slater Koster parameters from DFT simulation
Post by: zh on November 5, 2015, 09:33

Yes, you can try such procedure. It is actually used in literature. But it might be quite tedious.  You have to think about how to implement such procedure in an automated way.  You may take a look at the following paper:
Timothy E. Staceya and Daniel C. Fredrickson, Perceiving molecular themes in the structures and bonding of intermetallic phases: the role of Hückel theory in an ab initio era, Dalton Trans., 2012,41, 7801-7813

Title: Re: Slater Koster parameters from DFT simulation
Post by: ams_nanolab on November 5, 2015, 09:35

Can't a script be developed on this? It could be useful.

Title: Re: Slater Koster parameters from DFT simulation
Post by: Anders Blom on November 5, 2015, 10:07

The statement above should have been "it's NOT trivial". Because it isn't. Most people use a genetic algorithm or something equally complex, and spend substantial amounts of time to perform such fitting. So it's not a matter of simply providing a script, but we are working on having functionality for these kinds of optimizations (indeed a genetic algorithm). But the other side of this is what you fit to - you need good reference data.

Title: Re: Slater Koster parameters from DFT simulation
Post by: ams_nanolab on November 6, 2015, 06:08

Such a functionality would be wonderful, thank you. Waiting for this in the upcoming version.  ;D :D :)