Publications by authors named "Mario Piris"

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Advancing Natural Orbital Functional Calculations through Deep Learning-Inspired Techniques for Large-Scale Strongly Correlated Electron Systems.
Juan Felipe Huan Lew-Yee, Jorge M Del Campo, Mario Piris

Phys Rev Lett· May 2025

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Efficient Energy Measurement of Chemical Systems via One-Particle Reduced Density Matrix: A NOF-VQE Approach for Optimized Sampling.
Juan Felipe Huan Lew-Yee, Mario Piris

J Chem Theory Comput· March 2025

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Time-Resolved Chemical Bonding Structure Evolution by Direct-Dynamics Chemical Simulations.
Mario Piris, Xabier Lopez, Jesus M Ugalde

J Phys Chem Lett· December 2024

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Exploring the potential of natural orbital functionals.
Mario Piris

Chem Sci· October 2024

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Alternative CNDOL Fockians for fast and accurate description of molecular exciton properties.
Luis A Montero-Cabrera, Ana L Montero-Alejo, Alan Aspuru-Guzik, José M García de la Vega, Mario Piris

J Chem Phys· June 2024

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Softmax parameterization of the occupation numbers for natural orbital functionals based on electron pairing approaches.
Lizeth Franco, Iván A Bonfil-Rivera, Juan Felipe Huan Lew-Yee, Mario Piris, Jorge M Del Campo

J Chem Phys· June 2024

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Assessing the global natural orbital functional approximation on model systems with strong correlation.
Ion Mitxelena, Mario Piris

J Chem Phys· May 2024

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Excited States by Coupling Piris Natural Orbital Functionals with the Extended Random-Phase Approximation.
Juan Felipe Huan Lew-Yee, Iván Alejandro Bonfil-Rivera, Mario Piris, Jorge M Del Campo

J Chem Theory Comput· March 2024

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Time evolution of natural orbitals in ab initio molecular dynamics.
Alejandro Rivero Santamaría, Mario Piris

J Chem Phys· February 2024

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Outstanding improvement in removing the delocalization error by global natural orbital functional.
Juan Felipe Huan Lew-Yee, Mario Piris, Jorge M Del Campo

J Chem Phys· February 2023

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Electron Correlation in the Iron(II) Porphyrin by Natural Orbital Functional Approximations.
Juan Felipe Huan Lew-Yee, Jorge M Del Campo, Mario Piris

J Chem Theory Comput· January 2023

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Benchmarking GNOF against FCI in challenging systems in one, two, and three dimensions.
Ion Mitxelena, Mario Piris

J Chem Phys· June 2022

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Coupling Natural Orbital Functional Theory and Many-Body Perturbation Theory by Using Nondynamically Correlated Canonical Orbitals.
Mauricio Rodríguez-Mayorga, Ion Mitxelena, Fabien Bruneval, Mario Piris

J Chem Theory Comput· December 2021

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Global Natural Orbital Functional: Towards the Complete Description of the Electron Correlation.
Mario Piris

Phys Rev Lett· December 2021

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Spectroscopic properties of open shell diatomic molecules using Piris natural orbital functionals.
Raúl Quintero-Monsebaiz, Luis Ignacio Perea-Ramírez, Mario Piris, Alberto Vela

Phys Chem Chem Phys· February 2021

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Resolution of the identity approximation applied to PNOF correlation calculations.
Juan Felipe Huan Lew-Yee, Mario Piris, Jorge M Del Campo

J Chem Phys· February 2021

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Analytic gradients for spin multiplets in natural orbital functional theory.
Ion Mitxelena, Mario Piris

J Chem Phys· July 2020

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An efficient method for strongly correlated electrons in one dimension.
Ion Mitxelena, Mario Piris

J Phys Condens Matter· April 2020

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An efficient method for strongly correlated electrons in two-dimensions.
Ion Mitxelena, Mario Piris

J Chem Phys· February 2020

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Natural orbital functional for spin-polarized periodic systems.
Raul Quintero-Monsebaiz, Ion Mitxelena, Mauricio Rodríguez-Mayorga, Alberto Vela, Mario Piris

J Phys Condens Matter· April 2019

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Corrigendum: On the performance of natural orbital functional approximations in the Hubbard model (2017425602).
Ion Mitxelena, Mario Piris, Mauricio Rodríguez-Mayorga

J Phys Condens Matter· January 2018

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Comprehensive benchmarking of density matrix functional approximations.
Mauricio Rodríguez-Mayorga, Eloy Ramos-Cordoba, Mireia Via-Nadal, Mario Piris, Eduard Matito

Phys Chem Chem Phys· September 2017

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Global Method for Electron Correlation.
Mario Piris

Phys Rev Lett· August 2017

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Analytic gradients for natural orbital functional theory.
Ion Mitxelena, Mario Piris

J Chem Phys· January 2017

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Molecular electric moments calculated by using natural orbital functional theory.
Ion Mitxelena, Mario Piris

J Chem Phys· May 2016

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