139 citations · 224 across the 9 of their papers we have counts for
16 papers · 1 filter
Assessing the Global Natural Orbital Functional Approximation on Model Systems with Strong Correlation
Ion Mitxelena, Mario Piris
In the past decade, natural orbital functional (NOF) approximations have emerged as prominent tools for characterizing electron correlation. Despite their effectiveness, these appr…
Softmax parameterization of the occupation numbers for natural orbital functionals based on electron pairing approaches
L. Franco, I. A. Bonfil-Rivera, J. F. Huan Lew-Yee +3
Within the framework of natural orbital functional theory, having a convenient representation of the occupation numbers and orbitals becomes critical for the computational performa…
Advances in Approximate Natural Orbital Functionals: From Historical Perspectives to Contemporary Developments
Mario Piris
This chapter provides a comprehensive review of fundamental concepts related to approximate natural orbital functionals (NOFs), emphasizing their significance in quantum chemistry…
Excited states by coupling Piris natural orbital functionals with extended random phase approximation
Juan Felipe Huan Lew-Yee, Iván Alejandro Bonfil-Rivera, Mario Piris +1
In this work, we extend the Piris natural orbital functionals (PNOFs) to excited states by coupling their reconstructed second-order reduced density matrices with the extended rand…
Time evolution of natural orbitals in ab initio molecular dynamics
Alejandro Rivero Santamaría, Mario Piris
This work combines for the first time ab initio molecular dynamics (AIMD) within the Born-Oppenheimer approximation, with a global natural orbital functional (GNOF), an approximate…
Outstanding Improvement in Removing the Delocalization Error by Global Natural Orbital Functional
Juan Felipe Huan Lew-Yee, Mario Piris, Jorge M. del Campo
This work assesses the performance of the recently proposed global natural orbital functional (GNOF) against the charge delocalization error. GNOF provides a good balance between s…