Implementation of DFT+Hubbard-I in the FLAPW method and application to 4f adatoms

*Henning Janßen
IAS-1 FZ Jülich, Germany

The goal of my master's thesis is to implement the LDA+Hubbard-I method in the framework of the FLAPW code FLEUR, which is developed at the IAS-1 Institute at the FZ Jülich. For this purpose, it is also necessary to implement functionality for calculating green's functions in the FLAPW basis. In the following, I want to apply this method to systems like Gd on Cu.

FLEUR is a full potential linearized augmented plane wave code which is applicable to a wide range of structures and elements. The current development of the code is aimed at high-throughput computations [1].

The LDA+Hubbard-I method works in the atomic limit of DMFT and is specifically developed for 4f systems, where we can neglect the hybridization effects of the 4f orbitals [2]. The advantage we gain from this method is that it is computationally relatively cheap when compared to other DMFT methods while including dynamical effects from the correlated electrons. The latter are ignored in the LDA+U method.


[2] Phys. Rev. B 80, 085106 (2009).