17 citations · 39 across the 5 of their papers we have counts for
5 papers
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…
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…
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…
Electron correlation in the Iron(II) Porphyrin by NOF approximations
Juan Felipe Huan Lew-Yee, Jorge M. del Campo, Mario Piris
The relative stability of the singlet, triplet, and quintet spin states of Iron(II) porphyrin (FeP) represents a challenging problem for electronic structure methods. While it is c…
Resolution of the identity approximation applied to PNOF correlation calculations
Juan Felipe Huan Lew-Yee, Mario Piris, Jorge M. del Campo
In this work, the required algebra to employ the resolution of the identity approximation within Piris Natural Orbital Functional (PNOF) is developed, leading to an implementation…