26 citations · 73 across the 4 of their papers we have counts for
4 papers
Analytic gradients for spin multiplets in natural orbital functional theory
Ion Mitxelena, Mario Piris
Analytic energy gradients with respect to nuclear motion are derived for non-singlet compounds in the natural orbital functional theory. We exploit the formulation for multiplets i…
An efficient method for strongly correlated electrons in one dimension
Ion Mitxelena, Mario Piris
The one-particle reduced density matrix functional theory in its natural orbital functional (NOF) version is used to study strongly correlated electrons. We show the ability of the…
An efficient method for strongly correlated electrons in two-dimensions
Ion Mitxelena, Mario Piris
This work deals with the problem of strongly correlated electrons in two-dimensions (2D). We give a reduced density matrix (RDM) based tool through which the ground-state energy is…
Natural orbital functional for spin-polarized periodic systems
Raul Quintero-Monsebaiz, Ion Mitxelena, Mauricio Rodríguez-Mayorga +2
Natural orbital functional theory is considered for systems with one or more unpaired electrons. An extension of the Piris natural orbital functional (PNOF) based on electron pairi…