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MM: Fachverband Metall- und Materialphysik

MM 18: Poster Session I

MM 18.23: Poster

Montag, 16. März 2020, 18:15–20:00, P4

Self-consistent implementation of meta-GGA functionals in the (L)APW code Wien2k — •Jan Doumont, Fabien Tran, and Peter Blaha — Institute of Materials Chemistry, Vienna University of Technology, Getreidemarkt 9/165-TC, A-1060 Vienna, Austria

We present a self-consistent implementation of meta-GGA functionals in a full-potential (linearised) augmented plane-wave density functional theory (DFT) code. Because the exchange-correlation (xc) potential is not multiplicative the generalised Kohn-Sham (gKS) formalism was used. To evaluate the energy and potential of the functionals, Libxc was used. We will discuss the novel (compared to a GGA functional) contributions to the matrix elements of the hamiltonian and discuss their implementation. Furthermore we present some convergence and performance tests of the meta-GGAs compared to PBE.