17 citations · 18 across the 9 of their papers we have counts for
4 papers · 1 filter
DoNOF 2.0: A modern Open-Source Electronic Structure Program for Natural Orbital Functionals
Juan Felipe Huan Lew-Yee, Ion Mitxelena, Jorge M. del Campo +1
In this work, we present the second version of the Donostia Natural Orbital Functional Software, an open-source program for natural orbital functional calculations. The new release…
5- and 6-membered rings: A natural orbital functional study
Ion Mitxelena, Juan Felipe Huan Lew-Yee, Mario Piris
The Global Natural Orbital Functional (GNOF) provides a straightforward approach to capture most electron correlation effects without needing perturbative corrections or limited ac…
Metal-Insulator Transition described by Natural Orbital Functional Theory
Juan Felipe Huan Lew-Yee, Mario Piris
The metal-insulator transition (MIT) is a fundamental phenomenon in condensed matter physics and a hallmark of strong electronic correlations. Hydrogen-based systems offer a simple…
Enhancing the Computational Efficiency of the DoNOF Program through a New Orbital Sorting Scheme
Élodie Boutou, Juan Felipe Huan Lew-Yee, Jose Maria Mercero +1
This work presents a novel approach to distribute orbitals into subspaces within electron-pairing-based natural orbital functionals (NOFs). This approach modifies the coupling betw…