Mario Piris

Research Professor

Ikerbasque

Spain

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About

Mario Piris is a Research Professor at Ikerbasque in Spain. His research focuses on the development and application of Natural Orbital Functional Theory, including advancements in computational efficiency and deep learning techniques for strongly correlated electron systems. Recent publications highlight his work on methods for assessing molecular exciton properties and time-resolved chemical simulations, contributing significantly to the field of theoretical and computational chemistry.

Articles (15)

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2025

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2025

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2025

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2025

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2024

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2024

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2023

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2023

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2023

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2022

Collaborators (4)

ION MITXELENA

Professor of Physical Chemistry

University of the Basque Country

SPAIN

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Alan Aspuru-Guzik

Professor

University of Toronto

CANADA

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Xabier Lopez

University of the Basque Country

SPAIN

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Rodrigo Alejandro Vargas Hernandez

Assistant Professor

University of Toronto

CANADA

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Mario Piris

Research Interests

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About

Articles (15)

Metal-Insulator Transition described by Natural Orbital Functional Theory

Advancing Natural Orbital Functional Calculations through Deep Learning-Inspired Techniques for Large-Scale Strongly Correlated Electron Systems

Enhancing the computational efficiency of the DoNOF program through a new orbital sorting scheme

Efficient Energy Measurement of Chemical Systems via One-Particle Reduced Density Matrix: A NOF-VQE Approach for Optimized Sampling

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

Softmax parameterization of the occupation numbers for natural orbital functionals based on electron pairing approaches

Advances in Approximate Natural Orbital Functionals: From Historical Perspectives to Contemporary Developments

Assessing the global natural orbital functional approximation on model systems with strong correlation

Excited States by Coupling Piris Natural Orbital Functionals with the Extended Random-Phase Approximation

Time evolution of natural orbitals in ab initio molecular dynamics

Time-Resolved Chemical Bonding Structure Evolution by Direct-Dynamics Chemical Simulations

Outstanding improvement in removing the delocalization error by global natural orbital functional

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

Natural orbital functional theory studies of all-metal aromaticity: The Al3 anion

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

Collaborators (4)

ION MITXELENA

Alan Aspuru-Guzik

Xabier Lopez

Rodrigo Alejandro Vargas Hernandez

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