3 papers
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…
quant-ph2025
Paying attention to long-range electron correlation: a size-independent deep-learning approach to predicting molecules' electronic energies from one- and two-electron integrals
Valerii Chuiko, Giovanni B. Da Rosa, Paul W. Ayers
We propose a descriptor for molecular electronic structure that is based solely on the one- and two-electron integrals but is translationally, rotationally, and unitarily invariant…
physics.chem-ph2019
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…