42 citations · 213 across the 13 of their papers we have counts for
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physics.chem-ph2018★ 35 cited
Phase Dilemma in Natural Orbital Functional Theory from the N-representability Perspective
Ion Mitxelena, Mauricio Rodríguez-Mayorga, Mario Piris
Any rigorous approach to first-order reduced density (1RDM) matrix functional theory faces the phase dilemma, that is, having to deal with a large number of possible combinations o…
physics.chem-ph2018★ 6 cited
Analytic second-order energy derivatives in natural orbital functional theory
Ion Mitxelena, Mario Piris
The analytic energy gradients in the atomic orbital representation have recently been published (J. Chem. Phys. 146, 014102, 2017) within the framework of the natural orbital funct…