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O: Fachverband Oberflächenphysik

O 30: Electronic Structure Theory: New Concepts and Developments in Density Functional Theory and Beyond - III

O 30.2: Vortrag

Dienstag, 21. März 2017, 11:00–11:15, GER 38

Strong correlation from the Random Phase Approximation and beyond — •Thomas Olsen and Kristian Thygesen — Department of Physics, Technical University of Denmark

We assess the performance of the Random Phase Approximation (RPA) for strongly correlated systems and discuss different routes to venture beyond RPA. It is well-known that RPA reproduces the dissociation curve of molecular H2 correctly and thus accurately captures the strong static correlation inherent in the dissociation limit. It is thus natural to ask whether RPA is able to describe the strongly correlated Mott insulators as well. In particular, the accurate description of anti-ferromagnetic systems is complicated by the fact that the magnetic order often emerges from a detailed interplay between direct exchange and super-exchange couplings, which are respectively exchange and correlation effects. Whereas DFT+U, semi-local and hybrid functionals are often capable of describing either exchange or super-exchange accurately, RPA is shown to give an accurate account of both. We will finally show that RPA can be improved by either including non-local kernel in the framework of TDDFT or including electron-hole interactions in the irreducible response function. Only the latter approach improves the description of strong correlation, whereas the former approach improves atomization energies significantly compared to RPA.