Dresden 2014 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 36: Posters: Bio/organic Molecules on Surfaces, Graphene, Solid/liquid interfaces, Metal Substrates, Electronic Structure Theory

O 36.94: Poster

Dienstag, 1. April 2014, 18:30–22:00, P1

Effective interactions in the constrained random phase approximation — •Merzuk Kaltak, Martijn Marsman, and Georg Kresse — University of Vienna, Computational Material Physics

We compare different approaches to the determination of the effective interaction parameters of Hubbard Hamiltonians within the constrained random phase approximation (CRPA) from ab-initio calculations. In addition, we investigate the dependence of the interaction parameters on the choice of the local bases, such as maximally localized Wannier functions (MLWF) and linear combination of atomic orbitals (LCAO).