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General DFT++ method implemented with projector augmented waves: electronic structure of SrVO3 and the Mott
M Karolak1, T O Wehling, F Lechermann
1I. Institut für Theoretische Physik, Universität Hamburg, Jungiusstraße 9, D-20355 Hamburg, Germany. mkarolak@physik.uni-hamburg.de
Abstract:
The realistic description of correlated electron systems took an important step forward a few years ago as the combination of density functional methods and dynamical mean-field theory was conceived. This framework allows access to both high and low energy physics and is capable of the description of the specific physics of strongly correlated materials, like the Mott metal-insulator transition. A very important step in the procedure is the interface between the band structure method and the dynamical mean-field theory and its impurity solver. We present a general interface between a projector augmented-wave-based density functional code and many-body methods based on Wannier functions obtained from a projection on local orbitals. The implementation is very flexible and allows for various applications. Quantities like the momentum-resolved spectral function are accessible. We present applications to SrVO(3) and the metal-insulator transition in Ca(2-x)Sr(x)RuO(4).
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