2 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
Advancing Natural Orbital Functional Calculations Through Deep Learning-Inspired Techniques for Large-Scale Strongly Correlated Electron Systems
Juan Felipe Huan Lew-Yee, Jorge M. del Campo, Mario Piris
Natural orbital functional (NOF) theory offers a promising approach for studying strongly correlated systems at an affordable computational cost, with an accuracy comparable to hig…