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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


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.


Jeffrey B. Neaton
University of California, Berkeley

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