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HL: Fachverband Halbleiterphysik

HL 24: Electronic-Structure Theory: New Concepts and Developments in Density Functional Theory and Beyond - II

HL 24.12: Vortrag

Montag, 20. März 2017, 18:00–18:15, GER 38

Performance of the GW approximation at reproducing key features in exact Kohn-Sham potentials — •Jack Wetherell¹, Leopold Talirz¹, Matt Hodgson², and Rex Godby¹ — ¹University of York, York, United Kingdom — ²Max Planck Institute of Microstructure Physics, Halle, Germany

One of the major goals of the GW method is to improve the accuracy of charge densities produced by density functional theory (DFT). In this work we test the applicability of one-shot GW from various DFT starting Kohn-Sham orbitals. Also we implement and test the fully self-consistent GW method. We test the applicability of these methods by using them to compute densities for simple model 1D systems from which the exact density can be obtained by the direct solution of the Schrodinger Equation. We choose a set of test systems that are either dominated by exchange or correlation, or contain non-local steps in the exact exchange-correlation potential. Also we analyse systems dominated by electronic interaction. We can also investigate how accurate the exchange-correlation potentials associated with the GW densities are, using our reverse-engineering algorithm.