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Computational Nanoscience, Lecture 17: Tight-Binding, and Moving Towards Density Functional Theory

By Elif Ertekin1, Jeffrey C Grossman2

1. University of Illinois at Urbana-Champaign 2. Massachusetts Institute of Technology

Published on


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.


University of California, Berkeley

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