17 citations · 18 across the 9 of their papers we have counts for
7 papers · 1 filter
Electronic Structure Calculations from Occupation Numbers on Quantum Computers
Edison X. Salazar, Juan Felipe Huan Lew-Yee, and Mario Piris
We present a quantum-classical algorithm for electronic structure calculations that dramatically reduces the quantum measurement cost of variational quantum eigensolver (VQE) appro…
DoNOF 2.0: A modern Open-Source Electronic Structure Program for Natural Orbital Functionals
Juan Felipe Huan Lew-Yee, Ion Mitxelena, Jorge M. del Campo +1
In this work, we present the second version of the Donostia Natural Orbital Functional Software, an open-source program for natural orbital functional calculations. The new release…
5- and 6-membered rings: A natural orbital functional study
Ion Mitxelena, Juan Felipe Huan Lew-Yee, Mario Piris
The Global Natural Orbital Functional (GNOF) provides a straightforward approach to capture most electron correlation effects without needing perturbative corrections or limited ac…
Enhancing the Computational Efficiency of the DoNOF Program through a New Orbital Sorting Scheme
Élodie Boutou, Juan Felipe Huan Lew-Yee, Jose Maria Mercero +1
This work presents a novel approach to distribute orbitals into subspaces within electron-pairing-based natural orbital functionals (NOFs). This approach modifies the coupling betw…
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…
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…