Exploring the Potential of Natural Orbital Functionals

Overview

Journal Chem Sci

Publisher Royal Society of Chemistry

Specialty Chemistry

Date 2024 Oct 18

PMID 39421199

Authors

Mario Piris

Affiliations

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Abstract

In recent years, Natural Orbital Functional (NOF) theory has gained increasing significance in quantum chemistry, 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.

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