Author Topic: Tight Binding Parameter extraction  (Read 3777 times)

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Offline PR

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Tight Binding Parameter extraction
« on: September 23, 2014, 06:49 »
Hello Sir,
I want to extract tight binding parameters for some geometry in ATK 13.8.1 version.
Can you please tell me the steps (or code) to extract those parameters.


Thanks
Priyank

Offline zh

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Re: Tight Binding Parameter extraction
« Reply #1 on: September 24, 2014, 06:45 »
To extract tight binding parameters, you may had better do the analysis of Maximally-Localized Wannier Functions (MLWF) by using Wannier90 package.

Offline PR

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Re: Tight Binding Parameter extraction
« Reply #2 on: September 26, 2014, 07:03 »
Isn't there any possible way to get these parameters directly from ATK?

Offline Anders Blom

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Re: Tight Binding Parameter extraction
« Reply #3 on: September 27, 2014, 22:58 »
There is no way in general from ATK or any DFT code to just push a button and you get a tight-binding model. Creating a new TB model requires a fitting procedure where the DFT results (or some other data, could be experimental) are used as target values and you adjust the parameters until you have as close match as possible. This is a high-dimensional, highly non-linear problem with lots of local minima which requires a careful approach and the use of special techniques like genetic algorithms.

An interesting, slightly different approach can be found in PRB 84, 155119 (2011), or the papers on DFTB by in particular Frauenheimer.