Fast Estimation of Kinetic Correlation in Density-Functional Approximations

Raina Y. Xu and Viktor N. Staroverov

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

Approximations to the Kohn–Sham exchange-correlation functional contain an unknown and uncontrolled contribution: the kinetic correlation energy, \(T_c\). Standard extraction methods require evaluating functional derivatives and integrating via the Levy–Perdew virial relation, which is computationally demanding. We investigate a simpler estimation formula that would not generally be expected to perform well for approximate functionals, yet proves remarkably accurate in practice.

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