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MM: Fachverband Metall- und Materialphysik

MM 57: Methods in Computational Materials Modelling (methodological aspects, numerics)

MM 57.1: Vortrag

Donnerstag, 15. März 2018, 11:45–12:00, TC 006

DFT+U for molecular orbitals — •Christoph Freysoldt and Jörg Neugebauer — Max-Planck-Institut für Eisenforschung GmbH, Max-Planck-Str. 1, 40273 Düsseldorf

Density functional theory with Hubbard-U corrections (DFT+U) is a standard technique to perform electronic-structure calculations for correlated materials at relatively low computational cost. Standard implementations use projection onto localized atomic orbitals, e.g., the d-orbitals for transition metals or f-orbitals for lanthanides. However, for materials containing superoxide ions (O₂⁻), the correlated sites are the molecular π^* orbitals (MOs) of the O₂ unit rather than the p-orbitals of single O atoms. I will present our implementation of DFT+U for molecular sites in the SPHInX code[1]. It is based on projectors for the atomic orbitals and a subsequent geometry-defined contraction to MO space. This setup allows to derive analytical forces with only minor additions to a standard DFT code, and therefore makes the approach available for standard simulation protocols such as geometry optimization, molecular dynamics, or cluster expansion.

[1] https://sxrepo.mpie.de