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Natural Orbital Functional (NOF) theory has become a cornerstone of quantum chemistry in recent years, successfully addressing one of the field's most challenging problems: providing an accurate and balanced description of systems with strong electronic correlation. The quest for NOFs that strike the delicate balance between computational tractability and predictive accuracy represents a holy grail for researchers. Today, NOFs provide an alternative formalism to both density functional and wavefunction-based methods, with their appeal rooted in a wonderfully simple conceptual framework. This perspective outlines the basic concepts, strengths and weaknesses, and current status of NOFs, while offering suggestions for their future development.
Mario Piris (2024) studied this question.