2 papers
physics.chem-ph2024
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-ph2024
Assessing the Global Natural Orbital Functional Approximation on Model Systems with Strong Correlation
Ion Mitxelena, Mario Piris
In the past decade, natural orbital functional (NOF) approximations have emerged as prominent tools for characterizing electron correlation. Despite their effectiveness, these appr…