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physics.chem-ph2026
From Heuristics to Machine Learning: The Performance Ceiling for Single-Ion Magnets and Its Electronic Origin
Federico Zahariev, Regina Pereyra, Vassiliki-Alexandra Glezakou +1
Machine learning (ML) is expected to speed up the discovery of single-ion magnets (SIMs), but does the structural information available before synthesis allow such predictions? For…
physics.chem-ph2016★ 46 cited
Ground-State Energy as a Simple Sum of Orbital Energies in Kohn-Sham Theory: A Shift in Perspective through a Shift in Potential
Mel Levy, Federico Zahariev
It is observed that the exact interacting ground-state electronic energy of interest may be obtained directly, in principle, as a simple sum of orbital energies when a universal de…
physics.chem-ph2016★ 7 cited
On Augmented Kohn-Sham Potential for Energy as a Simple Sum of Orbital Energies
Mel Levy, Federico Zahariev
It has recently been observed [Phys. Rev. Lett. 113, 113002 (2014)] that the ground-state energy may be obtained directly as a simple sum of augmented Kohn-Sham orbital energies, w…