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Mitxelena, Ion
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1

Assessing the global natural orbital functional approximati..:

Mitxelena, Ion ; Piris, Mario
The Journal of Chemical Physics.  160 (2024)  20 - p. , 2024
Link: https://doi.org/10.1063/..
 
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2

Benchmarking GNOF against FCI in challenging systems in one..:

Mitxelena, Ion ; Piris, Mario
The Journal of Chemical Physics.  156 (2022)  21 - p. , 2022
Link: https://doi.org/10.1063/..
 
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3

Markov state models from hierarchical density-based assignm..:

Mitxelena, Ion ; López, Xabier ; de Sancho, David
The Journal of Chemical Physics.  155 (2021)  5 - p. , 2021
Link: https://doi.org/10.1063/..
 
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4

DoNOF: An open-source implementation of natural-orbital-fun..:

Piris, Mario ; Mitxelena, Ion
Computer Physics Communications.  259 (2021)  - p. 107651 , 2021
Link: https://doi.org/10.1016/..
 
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5

Coupling Natural Orbital Functional Theory and Many-Body Pe..:

Rodríguez-Mayorga, Mauricio ; Mitxelena, Ion ; Bruneval, Fabien.
Journal of Chemical Theory and Computation.  17 (2021)  12 - p. 7562-7574 , 2021
Link: https://doi.org/10.1021/..
 
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6

An efficient method for strongly correlated electrons in tw..:

Mitxelena, Ion ; Piris, Mario
The Journal of Chemical Physics.  152 (2020)  6 - p. , 2020
Link: https://doi.org/10.1063/..
 
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7

Analytic gradients for spin multiplets in natural orbital f..:

Mitxelena, Ion ; Piris, Mario
The Journal of Chemical Physics.  153 (2020)  4 - p. , 2020
Link: https://doi.org/10.1063/..
 
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8

An efficient method for strongly correlated electrons in on..:

Mitxelena, Ion ; Piris, Mario
Journal of Physics: Condensed Matter.  32 (2020)  17 - p. 17LT01 , 2020
Link: https://doi.org/10.1088/..
 
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9

An adiabatic connection for doubly-occupied configuration i..:

Vu, Nam ; Mitxelena, Ion ; DePrince III, A. Eugene
The Journal of Chemical Physics.  151 (2019)  24 - p. , 2019
Link: https://doi.org/10.1063/..
 
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10

Natural orbital functional for spin-polarized periodic syst..:

Quintero-Monsebaiz, Raul ; Mitxelena, Ion ; Rodríguez-Mayorga, Mauricio..
Journal of Physics: Condensed Matter.  31 (2019)  16 - p. 165501 , 2019
Link: https://doi.org/10.1088/..
 
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11

Phase dilemma in natural orbital functional theory from the..:

Mitxelena, Ion ; Rodriguez-Mayorga, Mauricio ; Piris, Mario
The European Physical Journal B.  91 (2018)  6 - p. , 2018
Link: https://doi.org/10.1140/..
 
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12

Corrigendum: On the performance of natural orbital function..:

Mitxelena, Ion ; Piris, Mario ; Rodríguez-Mayorga, Mauricio
Journal of Physics: Condensed Matter.  30 (2018)  8 - p. 089501 , 2018
Link: https://doi.org/10.1088/..
 
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13

Analytic second-order energy derivatives in natural orbital..:

Mitxelena, Ion ; Piris, Mario
Journal of Mathematical Chemistry.  56 (2018)  5 - p. 1445-1455 , 2018
Link: https://doi.org/10.1007/..
 
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14

Analytic gradients for natural orbital functional theory:

Mitxelena, Ion ; Piris, Mario
The Journal of Chemical Physics.  146 (2017)  1 - p. , 2017
Link: https://doi.org/10.1063/..
 
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15

Molecular electric moments calculated by using natural orbi..:

Mitxelena, Ion ; Piris, Mario
The Journal of Chemical Physics.  144 (2016)  20 - p. , 2016
Link: https://doi.org/10.1063/..
 
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