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All papers authored by Mario Piris

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2018 Ion Mitxelena, Mauricio Rodriguez-Mayorga

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, Mario Piris

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

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2017 I. Mitxelena, M. Piris

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, M. Rodríguez-Mayorga

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

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Mario Piris

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Global Method for Electron Correlation

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Mauricio Rodríguez-Mayorga

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, Eloy Ramos-Cordoba

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, Mireia Via-Nadal, Mario Piris

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, Eduard Matito

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Comprehensive benchmarking of density matrix functional approximations

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2016 Ion Mitxelena

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, Mario Piris

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Analytic gradients for natural orbital functional theory

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Luis A. Montero-Cabrera

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, Yoana Pérez-Badell, Mario Piris

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, Ana L. Montero-Alejo, José M. García de la Vega

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, António J. C. Varandas

Similarity measures between excited singlet and triplet electron densities in linear acenes: an application to singlet fission

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Ion Mitxelena

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, Mario Piris

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Molecular electric moments calculated by using natural orbital functional theory

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M. Piris

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, N. H. March

Potential energy curves for P2and P2+constructed from a strictly N-representable natural orbital functional

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Mario Piris

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, Xabier Lopez, Jesus M. Ugalde

The Bond Order of C2 from a Strictly N-Representable Natural Orbital Energy Functional Perspective

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Anne Deveson

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, Dieter Cremer, Gernot Frenking, Mario Piris

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Why Does C2 Cause so Many Problems?

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2015 Jerzy Cioslowski, Mario Piris

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, Eduard Matito

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Robust validation of approximate 1-matrix functionals with few-electron harmonium atoms

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Xabier Lopez, Mario Piris

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PNOF5 calculations based on the “thermodynamic fragment energy method”: C n H2n+2 (n = 1, 10) and (FH) n (n = 1, 8) as test cases

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Mario Piris

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, N. H. March

Chemical and ionization potentials: Relation via the Pauli potential and NOF theory

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Eloy Ramos-Cordoba

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, Xabier Lopez, Mario Piris

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, Eduard Matito

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H4: A challenging system for natural orbital functional approximations

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Mario Piris

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, Norman H. March

Low-Lying Isomers of Free-Space Halogen Clusters with Tetrahedral and Octahedral Symmetry in Relation to Stable Molecules Such as SF6

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Xabier Lopez, Mario Piris

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, Fernando Ruipérez, Jesus M. Ugalde

Performance of PNOF6 for Hydrogen Abstraction Reactions

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M. Piris

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, N. H. March

Is the Hartree-Fock prediction that the chemical potentialµof non-relativistic neutral atoms is equal to minus the ionisation potentialIsensitive to electron correlation?

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2014 Eloy Ramos-Cordoba

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, Pedro Salvador

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, Mario Piris

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, Eduard Matito

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Two new constraints for the cumulant matrix

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M. Piris

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Interacting pairs in natural orbital functional theory

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M. Piris

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, N. H. March

Weizsäcker inhomogeneity kinetic energy term for the inhomogeneous electron liquid characterising some 30 homonuclear diatomic molecules at equilibrium and insight into Teller’s theorem in Thomas–Fermi statistical theory

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