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Computational Nanoscience, Lecture 18: Density Functional Theory and some Solid Modeling

By Elif Ertekin1, Jeffrey C Grossman2

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

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Abstract

We continue our discussion of Density Functional Theory, and describe the most-often used approaches to describing the exchange-correlation in the system (LDA, GGA, and hybrid functionals). We discuss as well the strengths and weaknesses of the LDA and present some examples of its use. Finally, a short introduction to modeling band structures in solids is presented.

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University of California, Berkeley

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Researchers should cite this work as follows:

  • Elif Ertekin; Jeffrey C Grossman (2008), "Computational Nanoscience, Lecture 18: Density Functional Theory and some Solid Modeling," http://nanohub.org/resources/4166.

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