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Secrets to Generating High Quality Slater-Koster Parameter Libraries for Fast, DFT Quality, DFTB+ Calculations

Are you interested in the electronic structure of a nanowire, but find that it's too big for ab-initio calculations? You might then consider the density-functional based tight-binding method (DFTB), an efficient scheme for quantum mechanical atomistic simulations. DFTB is often cited as being an order of magnitudes faster than standard DFT methods, allowing calculation of structures containing about ten thousand atoms. Computational efficiency comes at the price of having to supply parameters for the elements.

Join us to learn the theory behind DFTB+ and specifically, Slater-Koster parameters. You will see the workflow of a parameterization, discover potential pitfalls and see examples of parameter validation. You'll also see two examples in the field of nanowires and catalysis, which required development of new Slater-Koster libraries.

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