Publicaciones en colaboración con investigadores/as de Donostia International Physics Center (43)

2024

  1. Advances in approximate natural orbital functionals: From historical perspectives to contemporary developments

    Advances in Quantum Chemistry (Academic Press Inc.), pp. 15-66

  2. Alternative CNDOL Fockians for fast and accurate description of molecular exciton properties

    The Journal of chemical physics, Vol. 160, Núm. 21

  3. 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

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

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

  5. 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. Natural orbital functional theory studies of all-metal aromaticity: The Al3−anion

    Advances in Quantum Chemistry (Academic Press Inc.), pp. 229-248

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

    Computer Physics Communications, Vol. 259

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

    Physical Review Letters, Vol. 127, Núm. 23

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

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

  4. 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 one dimension

    Journal of Physics Condensed Matter, Vol. 32, Núm. 17

  2. Analytic gradients for spin multiplets in natural orbital functional theory

    Journal of Chemical Physics, Vol. 153, Núm. 4

2019

  1. Advances in approximate natural orbital functional theory

    Advances in Quantum Chemistry (Academic Press Inc.), pp. 155-177

  2. Natural orbital functional for multiplets

    Physical Review A, Vol. 100, Núm. 3

  3. Natural orbital functional for spin-polarized periodic systems

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

  4. 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