List of works - Mario Piris

A natural orbital functional for multiconfigurational states.

scientific article published in April 2011

Alternative CNDOL Fockians for fast and accurate description of molecular exciton properties

scientific article published on 3 June 2024

An efficient method for strongly correlated electrons in one dimension

scientific article published on 17 January 2020

An efficient method for strongly correlated electrons in two-dimensions

scientific article published on 01 February 2020

Analytic gradients for natural orbital functional theory.

scientific article published on January 2017

Analytic gradients for spin multiplets in natural orbital functional theory

scientific article published on 01 July 2020

Assessment of a new approach for the two-electron cumulant in natural-orbital-functional theory

scientific article published in December 2005

Benchmarking GNOF against FCI in challenging systems in one, two, and three dimensions

scientific article published in 2022

Comment on “Generalization of the Kohn-Sham system that can represent arbitrary one-electron density matrices”

scientific article published on 19 October 2017

Communication: The role of the positivity N-representability conditions in natural orbital functional theory

scientific article published in September 2010

Communication: chemical bonding in carbon dimer isovalent series from the natural orbital functional theory perspective

scientific article published in April 2013

Communications: Accurate description of atoms and molecules by natural orbital functional theory

scientific article published on 01 January 2010

Comprehensive benchmarking of density matrix functional approximations.

scientific article published on 23 August 2017

Computational study of Be2 using Piris natural orbital functionals ⬇️

scientific article published on September 1, 2012

Corrigendum: ``On the performance of natural orbital functional approximations in the Hubbard model'' [J. Phys.: Condens. Matter 29 (2017) 425602].

scientific article published on 9 January 2018

Coupling Natural Orbital Functional Theory and Many-Body Perturbation Theory by Using Nondynamically Correlated Canonical Orbitals

scientific article published on 21 November 2021

Diradicals and Diradicaloids in Natural Orbital Functional Theory

scientific article published on 05 April 2011

Dispersion interactions within the Piris natural orbital functional theory: the helium dimer

scientific article published in June 2007

Electron Correlation in the Iron(II) Porphyrin by Natural Orbital Functional Approximations

scientific article published on 29 December 2022

Electron-pair density relaxation holes

scientific article published on 01 June 2008

Endohedral Stannaspherenes Mn@Sn12 and its Dimer: Ferromagnetic or Antiferromagnetic?

scientific article published on 01 October 2007

Global Method for Electron Correlation

scientific article published on 11 August 2017

H4: A challenging system for natural orbital functional approximations

scientific article published on 01 October 2015

Homolytic molecular dissociation in natural orbital functional theory

scientific article published on 09 September 2011

Interacting pairs in natural orbital functional theory

scientific article published on 01 July 2014

Interpair electron correlation by second-order perturbative corrections to PNOF5 ⬇️

scientific article published on August 14, 2013

Iterative diagonalization for orbital optimization in natural orbital functional theory

scientific article published in October 2009

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

scientific article published on 22 September 2015

Magnetic Endohedral Transition-Metal-Doped Semiconduncting-Nanoclusters

scientific article published on 01 January 2008

Molecular electric moments calculated by using natural orbital functional theory ⬇️

scientific article published on May 2016

Natural Orbital Functional Theory and Reactivity Studies of Diradical Rearrangements: Ethylene Torsion as a Case Study

scientific article published on 27 May 2011

Natural orbital functional for spin-polarized periodic systems

scientific article published on 23 January 2019

New Solids Based on B12N12Fullerenes

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

scientific article published on 19 July 2017

Performance of PNOF3 for reactivity studies: X[BO] and X[CN] isomerization reactions (X = H, Li) as a case study

scientific article published on 20 May 2010

Performance of PNOF5 Natural Orbital Functional for Radical Formation Reactions: Hydrogen Atom Abstraction and C-C and O-O Homolytic Bond Cleavage in Selected Molecules

scientific article published on 23 July 2012

Performance of PNOF6 for Hydrogen Abstraction Reactions.

scientific article

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

scientific article published on 01 December 2015

Sandwich Complexes of the Metalloaromatic η3-Al3R3Ligand

scientific article published on 01 May 2009

Self-assembling endohedrally doped CdS nanoclusters: new porous solid phases of CdS

scientific article published on 08 June 2012

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

Spin conserving natural orbital functional theory

scientific article published on 01 July 2009

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

scientific article published on 28 January 2016

The Nature of Chemical Bonds from PNOF5 Calculations

scientific article published on 21 May 2012

The extended Koopmans' theorem: vertical ionization potentials from natural orbital functional theory