Publicaciones (17) Publicaciones de Ion Mitxelena Echeverría

2024

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

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

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. 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

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

    Computer Physics Communications, Vol. 259

  3. Markov state models from hierarchical density-based assignment

    Journal of Chemical Physics, Vol. 155, Núm. 5

2020

  1. An efficient method for strongly correlated electrons in one dimension

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

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

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

  3. 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. An adiabatic connection for doubly-occupied configuration interaction wave functions

    Journal of Chemical Physics, Vol. 151, Núm. 24

  3. Natural orbital functional for spin-polarized periodic systems

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

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. Phase dilemma in natural orbital functional theory from the N-representability perspective

    European Physical Journal B, Vol. 91, Núm. 6

2017

  1. Analytic gradients for natural orbital functional theory

    Journal of Chemical Physics, Vol. 146, Núm. 1

  2. On the performance of natural orbital functional approximations in the Hubbard model

    Journal of Physics Condensed Matter, Vol. 29, Núm. 42

2016

  1. Molecular electric moments calculated by using natural orbital functional theory

    Journal of Chemical Physics, Vol. 144, Núm. 20