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.
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Researchers should cite this work as follows:
- computational materials
- density functional theory