The purpose of this lecture is to illustrate the application of the Tight-Binding method to a simple system and then to introduce the concept of Density Functional Theory. The motivation to mapping from a wavefunction to a density-based description of atomic systems is provided, and the necessary ingredients to do so (two Hohenberg-Kohn Theorems and the Kohn-Sham formalism) is presented.

Researchers should cite this work as follows:

• Elif Ertekin; Jeffrey C Grossman (2008), "Computational Nanoscience, Lecture 17: Tight-Binding, and Moving Towards Density Functional Theory," http://nanohub.org/resources/4164.

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1. computational materials
2. computational science/engineering
3. density functional theory
4. tight-binding