Berlin 2012 – scientific programme

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O: Fachverband Oberflächenphysik

O 63: Focussed session: Frontiers of electronic structure theory: Strong correlations from first principles IV (jointly with TT)

O 63.3: Talk

Thursday, March 29, 2012, 11:15–11:30, HE 101

Energetics of LDA+DMFT(CTQMC) in a fully charge self-consistent pseudopotential formulation — •Daniel Grieger, Christoph Piefke, Oleg E. Peil, and Frank Lechermann — 1. Institut für Theoretische Physik, Universität Hamburg, Germany

In recent years, the combination of the local-density approximation (LDA) to density functional theory with the dynamical mean-field theory (DMFT) has proven to be a powerful and reliable tool to describe explicit strong electronic correlations in realistic materials. In order to obtain information about observables like equilibrium lattice constants, bulk moduli, phase stability and many more, it is essential to calculate total energies in this formalism in a consistent and physically sound way. A key step is to converge the correlated charge density within a comprehensive LDA+DMFT interface (charge self-consistency). We use a mixed-basis pseudopotential implementation of DFT and a numerically exact hybridisation-expansion continuous-time QMC solver for DMFT, so that we can combine the highest possible accuracy with a minimum of further approximations. Besides illuminating the crucial parts of the theoretical total-energy formalism, we will present the application of the method to calculate details of the phase diagram of several realistic materials in the realm of intermediate to strong electronic correlations.