Berlin 2015 – wissenschaftliches Programm
Bereiche | Tage | Auswahl | Suche | Aktualisierungen | Downloads | Hilfe
TT: Fachverband Tiefe Temperaturen
TT 86: Correlated Electrons: (General) Theory 2
TT 86.13: Vortrag
Donnerstag, 19. März 2015, 12:45–13:00, H 3005
Reduced density matrix functional theory via a wave function based approach — •Robert Schade1, Peter Bloechl1, and Thomas Pruschke2 — 1Institute for Theoretical Physics, Clausthal University of Technology, Clausthal, Germany — 2Institute for Theoretical Physics, University of Goettingen, Goettingen, Germany
We propose a new method for the calculation of the electronic and atomic structure of correlated electron systems based on reduced density matrix functional theory (rDMFT). The density matrix functional is evaluated on the fly using Levy's constrained search formalism. The present implementation rests on a local approximation of the interaction reminiscent to that of dynamical mean field theory (DMFT). This wave function based approach can be integrated into the existing DFT framework by making use of natural orbitals.
Financial support by the DFG Research Unit FOR 1346 "Dynamical Mean-Field Approach with Predictive Power for Strongly Correlated Materials" is gratefully acknowledged.