Postal address:

Kimika Fakultatea Euskal Herriko Unibertsitatea P.K. 1072, 20080 Donostia-San Sebastián, Spain


Areas of specialization:

  • Theoretical and Computational Chemistry.
  • Reduced Density Matrix Functional Theory (RDMFT)
  • Reduced density matrices (n-RDM)
  • Development of new exchange-correlation DFT functionals.
  • Correlation indicators (Shannon, Fisher, etc.).
  • New models for n-electron systems: Harmonium Atom and Hubbard.
  • Conceptual DFT (softness kernel and linear response).

Current studies:

  • Physics Degree(UNED) (since Sep 2013)
  • Ph.D. Thesis directed by Prof. Dr. Miquel Solà & Dr. Eduard Matito “Development of new non-empirical DFT functionals” (since Jul 2012) [Suppported with the FI DGR-2014 Grant from Agència de Gestió d’Ajuts Universitaris i de Recerca (AGAUR) from 02/2014 to 09/2014; and with FPU-2013 Grant from the Ministry of education, culture and sports of Spain(MECD) since 09/2014]

My own programs:

  • Nudged Elastic Band(NEB): C++ Implementation of NEB method applied to an ‘alleged’ surface. Download here: NEB
  • Density operations (RHO_OPS.2.2): C++ Implementation of several density operations (e.g., Information theory quantities, density evaluations, overlap integrals, etc.) performed with .wfn or .fchk files obtained from Gaussian, Gamess, etc. Packages. Download here: RHO_OPS.2.2
  • Two particle density operations (RHO2_OPS): C++ Implementation of intracule densities and total position spread Download here: RHO2_OPS
  • Two-electron Harmonium Atom (2eHA): C++ Implementation of the analytic solutions for the Singlet and Triplet HA (including DM2, DM1, density and wave function evaluations, intracule and extracule).  Download here: 2eHA


11) Quintero-Monsebaiz, R., Mitxelena I., Rodríguez-Mayorga, M., Vela, A., and, Piris, M.; Natural orbital functional for spin-polarized periodic systems. J. Phys. Condens. Matter. (accepted)

10) Rodríguez-Mayorga M., Ramos-Cordoba E., Lopez X., Solà M., Ugalde J. M., Matito E.; The Coulomb Hole of the Ne Atom. ChemistryOpen (acceptedcover arxiv doi:10.1002/open.201800235

9) Mitxelena I., Rodríguez-Mayorga M., Piris M.; Phase Dilemma in Natural Orbital Functional Theory from the N-representability Perspective. Eur. Phys. J. B  91, 109 (2018) doi:10.1140/epjb/e2018-90078-8

8) Rodríguez-Mayorga M., Via-Nadal M., Solà M., Ugalde J. M., Lopez X., Matito E.; Electron-Pair Distribution in Chemical Bond Formation. J. Phys. Chem. A 122, 1916 (2018) doi:10.1021/acs.jpca.7b12556

7) Via-Nadal M., Rodriguez-Mayorga M., Matito E.; A Salient Signature of van der Waals interactions. Phys. Rev. A rapid comm. 96, 050501(R) (2017) doi:10.1103/PhysRevA.96.050501

6) Rodriguez-Mayorga M., Ramos-Cordoba E., Via-Nadal M., Piris M., Matito E.; Comprehensive Benchmarking of Density Matrix Functional Approximations.  Phys. Chem. Chem. Phys. 19, 24029 (2017) doi:10.1039/C7CP03349D

5) Mitxelena I., Piris M., Rodríguez-Mayorga M.; On the performance of Natural Orbital Functional Approximations in Hubbard Model. J. Phys. Condens. Matter. 29, 425602 (2017) doi:10.1088/1361-648X/aa80ca

Corrigendum:  J. Phys. Condens. Matter. 30, 089501 (2018)  doi:10.1088/1361-648X/aaa659

Article selected by the journal among the Highlights of the 2017

4) Rodriguez-Mayorga M., Ramos-Cordoba E., Feixas F., Matito E.; Electron Correlation Effects in Third-Order DensitiesPhys. Chem. Chem. Phys. 19 4522 (2017)  doi:10.1039/C6CP07616E 

3) Mercero J.M., Mayorga-Rodríguez M., Matito E., Lopez X., Ugalde J.; The Electron-pair Density Distribution of the 1,3u Excited States of H2. Can. J. Chem. 94, 998 (2016doi:10.1139/cjc-2016-0203

2) Rodríguez-Mayorga M., Ramos-Cordoba E., Salvador P., Solà M., Matito. E.; Bonding description of the Harpoon Mechanism. Mol. Phys. 114, 1345 (2016doi:10.1080/00268976.2015.1121297

1) Feixas F., Rodríguez-Mayorga M., Matito E., Solà M.; Three-center bonding analyzed from correlated and uncorrelated third-order reduced density matrices. Comp. Theor. Chem.  1053, 173 (2015) doi:10.1016/j.comptc.2014.09.030