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physics.chem-ph2026
Towards more accurate natural orbital functional approximations: including 4-index cumulant contributions
Valerii Chuiko, Paul W. Ayers, Eduard Matito
Accurate modeling of bond breaking remains a central challenge for reduced density matrix functional theory (RDMFT). Although some modern functionals can yield reasonably accurate…
physics.chem-ph2019★ 6 cited
The covalent radii derived from the first-principle data
Tymofii Yu. Nikolaienko, Valerii S. Chuiko, Leonid A. Bulavin
We present a collection of covalent radii for the elements H, B, C, N, O, F, Si, P, S, Cl, Ge, As, Se, Br, derived from the recently introduced systematic non-empirical dataset of…