42 citations · 213 across the 13 of their papers we have counts for
10 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…
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…
Benchmarking GNOF against FCI in challenging systems in one, two and three dimensions
Ion Mitxelena, Mario Piris
This work assess the reliability of the recently proposed [Phys. Rev. Lett. 127, 233001, 2021] global natural orbital functional (GNOF) in the treatment of the strong electron corr…
Analytic gradients for spin multiplets in natural orbital functional theory
Ion Mitxelena, Mario Piris
Analytic energy gradients with respect to nuclear motion are derived for non-singlet compounds in the natural orbital functional theory. We exploit the formulation for multiplets i…
Natural orbital functional for spin-polarized periodic systems
Raul Quintero-Monsebaiz, Ion Mitxelena, Mauricio Rodríguez-Mayorga +2
Natural orbital functional theory is considered for systems with one or more unpaired electrons. An extension of the Piris natural orbital functional (PNOF) based on electron pairi…