13 citations · 22 across the 2 of their papers we have counts for
2 papers
physics.chem-ph2024★ 9 cited
Softmax parameterization of the occupation numbers for natural orbital functionals based on electron pairing approaches
L. Franco, I. A. Bonfil-Rivera, J. F. Huan Lew-Yee +3
Within the framework of natural orbital functional theory, having a convenient representation of the occupation numbers and orbitals becomes critical for the computational performa…
physics.chem-ph2023★ 13 cited
Outstanding Improvement in Removing the Delocalization Error by Global Natural Orbital Functional
Juan Felipe Huan Lew-Yee, Mario Piris, Jorge M. del Campo
This work assesses the performance of the recently proposed global natural orbital functional (GNOF) against the charge delocalization error. GNOF provides a good balance between s…