Dresden 2026 – scientific programme
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O: Fachverband Oberflächenphysik
O 50: Electronic structure theory II
O 50.6: Talk
Tuesday, March 10, 2026, 15:45–16:00, TRE/PHYS
Towards Accurate Surface Adsorption Through a Numeric-Orbital FDET Framework — •Danjo De Chavez1 and Reinhard J. Maurer1,2,3 — 1Department of Chemistry, University of Warwick, UK — 2Department of Physics, University of Warwick, UK — 3Faculty of Physics, University of Vienna, AT
Multiscale embedding methods balance accuracy and computational efficiency in modeling extended materials by combining high-level treatments of active regions with lower-level descriptions of their environments. We implemented Frozen Density Embedding Theory (FDET) with Freeze-and-Thaw (F&T) cycles in the numeric atomic orbital code FHI-aims, enabling consistent cluster and periodic calculations. Initial electron densities are constructed from free-atom superpositions, with one subsystem kept frozen while the other is optimized. The implementation leverages the efficient parallelization of FHI-aims. Embedding potential and subsystem density are decomposed using an auxiliary basis set via an RI framework, facilitating reconstruction in the real space. This method enables accurate predictions with high-level theory for adsorption, bond dissociation, optical excitation, and charge-transfer phenomena relevant to surface catalysis and spectroscopy.
Keywords: Quantum Embedding; Frozen Density Embedding Theory; Multilevel Simulations; Subsystem DFT