Publicaciones en colaboración con investigadores/as de Universidad del País Vasco/Euskal Herriko Unibertsitatea (84)

2024

  1. Assessing the global natural orbital functional approximation on model systems with strong correlation

    Journal of Chemical Physics, Vol. 160, Núm. 20

  2. Excited States by Coupling Piris Natural Orbital Functionals with the Extended Random-Phase Approximation

    Journal of Chemical Theory and Computation, Vol. 20, Núm. 5, pp. 2140-2151

  3. Softmax parameterization of the occupation numbers for natural orbital functionals based on electron pairing approaches

    The Journal of chemical physics, Vol. 160, Núm. 24

  4. Time evolution of natural orbitals in ab initio molecular dynamics

    Journal of Chemical Physics, Vol. 160, Núm. 7

2023

  1. Electron Correlation in the Iron(II) Porphyrin by Natural Orbital Functional Approximations

    Journal of Chemical Theory and Computation, Vol. 19, Núm. 1, pp. 211-220

  2. Outstanding improvement in removing the delocalization error by global natural orbital functional

    Journal of Chemical Physics, Vol. 158, Núm. 8

2022

  1. Benchmarking GNOF against FCI in challenging systems in one, two, and three dimensions

    Journal of Chemical Physics, Vol. 156, Núm. 21

2021

  1. Chemical reactivity studies by the natural orbital functional second-order Møller–Plesset (NOF-MP2) method: water dehydrogenation by the scandium cation

    Theoretical Chemistry Accounts, Vol. 140, Núm. 6

  2. Coupling Natural Orbital Functional Theory and Many-Body Perturbation Theory by Using Nondynamically Correlated Canonical Orbitals

    Journal of Chemical Theory and Computation, Vol. 17, Núm. 12, pp. 7562-7574

  3. DoNOF: An open-source implementation of natural-orbital-functional-based methods for quantum chemistry

    Computer Physics Communications, Vol. 259

  4. Global Natural Orbital Functional: Towards the Complete Description of the Electron Correlation

    Physical Review Letters, Vol. 127, Núm. 23

  5. Resolution of the identity approximation applied to PNOF correlation calculations

    Journal of Chemical Physics, Vol. 154, Núm. 6

  6. Spectroscopic properties of open shell diatomic molecules using Piris natural orbital functionals

    Physical Chemistry Chemical Physics, Vol. 23, Núm. 4, pp. 2953-2963

2020

  1. An efficient method for strongly correlated electrons in two-dimensions

    Journal of Chemical Physics, Vol. 152, Núm. 6

2019

  1. Natural orbital functional for multiplets

    Physical Review A, Vol. 100, Núm. 3

  2. Natural orbital functional for spin-polarized periodic systems

    Journal of Physics Condensed Matter, Vol. 31, Núm. 16

  3. Performance of the NOF-MP2 method in hydrogen abstraction reactions

    Theoretical Chemistry Accounts, Vol. 138, Núm. 7

2018

  1. Analytic second-order energy derivatives in natural orbital functional theory

    Journal of Mathematical Chemistry, Vol. 56, Núm. 5, pp. 1445-1455

  2. Corrigendum: On the performance of natural orbital functional approximations in the Hubbard model (Journal of Physics Condensed Matter (2017) 29 (425602) DOI: 10.1088/1361-648X/aa80ca)

    Journal of Physics Condensed Matter

  3. Dynamic electron-correlation energy in the natural-orbital-functional second-order-Møller-Plesset method from the orbital-invariant perturbation theory

    Physical Review A, Vol. 98, Núm. 2