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

By Jeffrey B. Neaton

Lawrence Berkeley National Laboratory

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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.

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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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