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physics.chem-ph2023
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…
physics.chem-ph2023★ 13 cited
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…