Disambiguating the Kinetic Energy Density

C. Ariel Gonzalez-Trejo and Viktor N. Staroverov

Department of Chemistry, The University of Western Ontario, London, Ontario N6A 5B7, Canada

The local kinetic energy (kinetic energy density) is widely used to interpret chemical bonding, yet its definition is inherently ambiguous. In addition, finite basis sets introduce artifacts that alter its behavior relative to the complete-basis-set limit. We present a general framework that resolves these ambiguities and systematically removes basis-set artifacts, yielding a well-defined and physically consistent kinetic energy density.

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