Assistant Prof. Ion Mitxelena

@article{10-1063-5-0316927,
  title = {DoNOF 2.0: A modern open-source electronic structure program for natural orbital functionals},
  author = {Juan Felipe Huan Lew-Yee and Ion Mitxelena and Jorge M. del Campo and Mario Piris},
  journal = {The Journal of Chemical Physics},
  year = {2026},
  volume = {164},
  pages = {072501},
  doi = {10.1063/5.0316927},
  url = {https://doi.org/10.1063/5.0316927},
}

@article{https-doi-org-10-1021-acs-jctc-5c01861,
  title = {5- and 6-Membered Rings: A Natural Orbital Functional Study},
  author = {Ion Mitxelena and Juan Felipe Huan Lew-Yee and Mario Piris},
  journal = {Journal of Chemical Theory and Computation},
  year = {2026},
  volume = {22},
  pages = {2799-2807},
  doi = {10.1021/acs.jctc.5c01861},
  url = {https://doi.org/10.1021/acs.jctc.5c01861},
}

@article{10-1063-5-0207325,
  title = {Assessing the global natural orbital functional approximation on model systems with strong correlation},
  author = {Ion Mitxelena and Mario Piris},
  journal = {J. Chem. Phys.},
  year = {2024},
  volume = {160},
  number = {20},
  pages = {204106},
  doi = {10.1063/5.0207325},
  url = {https://doi.org/10.1063/5.0207325},
}

@article{10-1063-5-0092611,
  title = {Benchmarking GNOF against FCI in challenging systems in one, two, and three dimensions},
  author = {I. Mitxelena and M. Piris},
  journal = {Journal of Chemical Physics},
  year = {2022},
  volume = {156},
  number = {21},
  pages = {214102},
  doi = {10.1063/5.0092611},
  url = {https://doi.org/10.1063/5.0092611},
}

@article{10-1063-5-0056748,
  title = {Markov state models from hierarchical density-based assignment},
  author = {I. Mitxelena and X. Lopez and D. Sancho},
  journal = {Journal of Chemical Physics},
  year = {2021},
  volume = {155},
  number = {5},
  doi = {10.1063/5.0056748},
  url = {https://doi.org/10.1063/5.0056748},
}

@article{10-1016-j-cpc-2020-107651,
  title = {DoNOF: An open-source implementation of natural-orbital-functional-based methods for quantum chemistry},
  author = {M. Piris and I. Mitxelena},
  journal = {Computer Physics Communications},
  year = {2021},
  volume = {259},
  doi = {10.1016/j.cpc.2020.107651},
  url = {https://doi.org/10.1016/j.cpc.2020.107651},
}

@article{10-1021-acs-jctc-1c00858,
  title = {Coupling Natural Orbital Functional Theory and Many-Body Perturbation Theory by Using Nondynamically Correlated Canonical Orbitals},
  author = {M. Rodriguez-Mayorga and I. Mitxelena and F. Bruneval and M. Piris},
  journal = {Journal of Chemical Theory and Computation},
  year = {2021},
  volume = {17},
  number = {12},
  pages = {7562-7574},
  doi = {10.1021/acs.jctc.1c00858},
  url = {https://doi.org/10.1021/acs.jctc.1c00858},
}

@article{10-1063-5-0012897,
  title = {Analytic gradients for spin multiplets in natural orbital functional theory},
  author = {I. Mitxelena and M. Piris},
  journal = {Journal of Chemical Physics},
  year = {2020},
  volume = {153},
  number = {4},
  doi = {10.1063/5.0012897},
  url = {https://doi.org/10.1063/5.0012897},
}

@article{10-1063-1-5140985,
  title = {An efficient method for strongly correlated electrons in two-dimensions},
  author = {I. Mitxelena and M. Piris},
  journal = {Journal of Chemical Physics},
  year = {2020},
  volume = {152},
  number = {6},
  doi = {10.1063/1.5140985},
  url = {https://doi.org/10.1063/1.5140985},
}

@article{10-1088-1361-648x-ab6d11,
  title = {An efficient method for strongly correlated electrons in one dimension},
  author = {I. Mitxelena and M. Piris},
  journal = {Journal of Physics-Condensed Matter},
  year = {2020},
  volume = {32},
  number = {17},
  doi = {10.1088/1361-648X/ab6d11},
  url = {https://doi.org/10.1088/1361-648X/ab6d11},
}

@article{10-1088-1361-648x-ab0170,
  title = {Natural orbital functional for spin-polarized periodic systems},
  author = {R. Quintero-Monsebaiz and I. Mitxelena and M. Rodriguez-Mayorga and A. Vela and M. Piris},
  journal = {Journal of Physics-Condensed Matter},
  year = {2019},
  volume = {31},
  number = {16},
  doi = {10.1088/1361-648X/ab0170},
  url = {https://doi.org/10.1088/1361-648X/ab0170},
}

@inbook{10-1016-bs-aiq-2019-04-001,
  title = {Advances in approximate natural orbital functional theory},
  author = {I. Mitxelena and M. Piris and J. M. Ugalde},
  journal = {Advances in Quantum Chemistry},
  year = {2019},
  volume = {79},
  pages = {155-177},
  doi = {10.1016/bs.aiq.2019.04.001},
  url = {https://doi.org/10.1016/bs.aiq.2019.04.001},
}

@article{10-1140-epjb-e2018-90078-8,
  title = {Phase dilemma in natural orbital functional theory from the N-representability perspective},
  author = {I. Mitxelena and M. Rodriguez-Mayorga and M. Piris},
  journal = {European Physical Journal B},
  year = {2018},
  volume = {91},
  number = {6},
  doi = {10.1140/epjb/e2018-90078-8},
  url = {https://doi.org/10.1140/epjb/e2018-90078-8},
}

@article{10-1088-1361-648x-aaa659,
  title = {On the performance of natural orbital functional approximations in the Hubbard model (vol 29, 425602, 2017)},
  author = {I. Mitxelena and M. Piris and M. Rodriguez-Mayorga},
  journal = {Journal of Physics-Condensed Matter},
  year = {2018},
  volume = {30},
  number = {8},
  doi = {10.1088/1361-648X/aaa659},
  url = {https://doi.org/10.1088/1361-648X/aaa659},
}

@article{10-1007-s10910-018-0870-0,
  title = {Analytic second-order energy derivatives in natural orbital functional theory},
  author = {I. Mitxelena and M. Piris},
  journal = {Journal of Mathematical Chemistry},
  year = {2018},
  volume = {56},
  number = {5},
  pages = {1445-1455},
  doi = {10.1007/s10910-018-0870-0},
  url = {https://doi.org/10.1007/s10910-018-0870-0},
}

@article{10-1088-1361-648x-aa80ca,
  title = {On the performance of natural orbital functional approximations in the Hubbard model},
  author = {I. Mitxelena and M. Piris and M. Rodriguez-Mayorga},
  journal = {Journal of Physics-Condensed Matter},
  year = {2017},
  volume = {29},
  number = {42},
  doi = {10.1088/1361-648X/aa80ca},
  url = {https://doi.org/10.1088/1361-648X/aa80ca},
}

@article{10-1063-1-4973271,
  title = {Analytic gradients for natural orbital functional theory},
  author = {I. Mitxelena and M. Piris},
  journal = {Journal of Chemical Physics},
  year = {2017},
  volume = {146},
  number = {1},
  doi = {10.1063/1.4973271},
  url = {https://doi.org/10.1063/1.4973271},
}

@article{10-1063-1-4951685,
  title = {Molecular electric moments calculated by using natural orbital functional theory},
  author = {I. Mitxelena and M. Piris},
  journal = {Journal of Chemical Physics},
  year = {2016},
  volume = {144},
  number = {20},
  doi = {10.1063/1.4951685},
  url = {https://doi.org/10.1063/1.4951685},
}