We implemented Hubbard corrected density-functional theory (DFT+U) in the all-electron, full-potential DFT code FHI-aims, where Kohn-Sham states are represented by linear combination of numeric atomic orbitals. Being highly localized, these basis functions can efficiently serve as a Hubbard projector functions, which determining the +U correction to the Kohn-Sham potential. We demonstrate the reliability of our implementation by studying polaron formation at the rutile TiO<sub>2</sub>(110) surface. Using this sensitive test case, we analyze how having multiple radial basis functions of the same angular momentum can critically influence the ground-state properties in a DFT+U calculation. Furthermore, we highlight the critical importance of the choice of projector functions within the DFT+U description, a fact often overlooked in the available literature.

DFT+U within a numeric atom centered orbital framework and its intricacies

2019 Fall National Meeting

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