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TT: Fachverband Tiefe Temperaturen
TT 47: Poster Session Correlated Electrons 2
TT 47.23: Poster
Mittwoch, 18. März 2020, 15:00–19:00, P2/3OG
Symmetric WDA — •Asbjorn Rasmussen1,2, Jens Jorgen Mortensen1, and Kristian Sommer Thygesen1,2 — 1Center for Atomic-Scale Materials Design, Department of Physics, Technical University of Denmark, DK-2800 Kongens Lyngby, Denmark — 2Center for Nanostructued Graphene, Technical University of Denmark, DK-2800 Kongens Lyngby, Denmark
The Weighted Density Approximation (WDA) is an approximation to the exchange-correlation (xc) energy functional originally developed by D. J. Singh et al. and was shown to work well for a number of materials. WDA involves an approximation to the xc-hole that preserves the correct normalization, however the resulting pair-distribution is not symmetric. We expect that using a version of WDA that obeys the exact symmetry of the pair-distribution will generally improve results. In this work we implement a symmetric WDA using numerical techniques developed in the context of vdW functionals to calculate the non-local expressions efficiently.