3 papers
physics.chem-ph2025
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…
cond-mat.str-el2025
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…
physics.chem-ph2025
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…