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Updated: Jun 10, 2025

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
Published on: October 12, 2019
Exploring the potential of natural orbital functionals
Mario Piris1,2
1Donostia International Physics Center (DIPC), Euskal Herriko Unibertsitatea (UPV/EHU) 20018 Donostia Spain mario.piris@ehu.eus.
None:
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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