Life Beyond DFT
Computational Nanoscience, Lecture 26: Life Beyond DFT -- Computational Methods for Electron Correlations, Excitations, and Tunneling Transport
By Jeffrey B. Neaton
Lawrence Berkeley National Laboratory
This lecture provides a brief introduction to "beyond DFT" methods for studying excited state properties, optical properties, and transport properties, how the GW approximation to the self-energy corrects the quasiparticle excitations energies predicted by Kohn-Sham DFT; the Bethe-Salpeter Equation for optical properties; and an example demonstrating the use of the Landauer formalism for exploring transport properties.