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Accurate Density Functional Theory for Non-Covalent Interactions in Charged Systems
May 2025 • Heng Zhao, Balázs D. Lőrincz, Tobias Henkes, Dénes Berta, Péter R. Nagy, Alexandre Tkatchenko, Stefan Vuckovic
Accurately modeling non-covalent interactions (NCIs) involving charged systems remains an outstanding challenge in Density Functional Theory (DFT), with implications across natural and life sciences, engineering, e.g., in biochemistry, catalysis, and materials science. For these interactions, the interplay between electrostatics, polarization, and dispersion leads to systematic errors of up to tens of kcal/mol in standard dispersion-enhanced DFT methods. We solve this problem by introducing (r2SCAN+MBD)@HF, a DFT …