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Computational Nanoscience, Lecture 26: Life Beyond DFT -- Computational Methods for Electron Correlations, Excitations, and Tunneling Transport

By Jeffrey B. Neaton

Lawrence Berkeley National Laboratory

Published on

Abstract

In this lecture, we provide a brief introduction to "beyond DFT" methods for studying excited state properties, optical properties, and transport properties. We discuss how the GW approximation to the self-energy corrects the quasiparticle excitations energies predicted by Kohn-Sham DFT. For optical properties, we discuss the Bethe-Salpeter Equation. We finally provide an example demonstrating the use of the Landauer formalism for exploring transport properties.

Credits

Jeffrey B. Neaton
University of California, Berkeley

Cite this work

Researchers should cite this work as follows:

  • Jeffrey B. Neaton (2008), "Computational Nanoscience, Lecture 26: Life Beyond DFT -- Computational Methods for Electron Correlations, Excitations, and Tunneling Transport," http://nanohub.org/resources/4574.

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