Computational Nanoscience, Lecture 18: Density Functional Theory and some Solid Modeling
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.
Researchers should cite this work as follows:
Elif Ertekin; Jeffrey C Grossman (2008), "Computational Nanoscience, Lecture 18: Density Functional Theory and some Solid Modeling," https://nanohub.org/resources/4166.