Dresden 2026 – scientific programme

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O: Fachverband Oberflächenphysik

O 18: New methods: Theory – Poster

O 18.5: Poster

Monday, March 9, 2026, 18:00–20:00, P2

Towards Efficient Time-Dependent Density-Functional Theory through Hubbard On- and Inter-Site Corrections — •Lydia Fichte, Karsten Reuter, and Matthias Kick — Fritz-Haber-Institut der MPG, Berlin

Density-functional theory (DFT) with a Hubbard correction (DFT+U) can mitigate self-interaction errors in a manner similar to hybrid func- tionals, but at significantly lower computational cost. This makes extending DFT+U to the time-dependent regime particularly attractive, as it allows for accurate simulations of electron dynamics at reduced computational expense. However, the on-site subspace defined by DFT+U can be too rigid to describe phenomena involving strong orbital hybridization or charge transfer between sites, necessitating a more flexible definition of the correlated subspace. To address this, we are incorporating inter-site interactions through the +V correction to enable a more complete and adaptable description. We implement this as an efficient real-time time-dependent DFT+U+V framework in the all-electron electronic-structure code FHI-aims, enabling accurate and scalable simulations of correlated electron dynamics. We discuss the current status of the implementation and highlight the pitfalls and intricacies encountered when working with a numeric atom-centered orbital basis, both in the ground state and in time-dependent simulations.