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Kinetic-energy-based error quantification in Kohn–Sham density functional theory

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Abstract

We present a basis-independent metric to assess the quality of the electron density obtained from Kohn–Sham (KS) density functional theory (DFT). Given an exact reference density, Levy's constrained search (CS) formalism yields the exact non-interacting kinetic energy. The difference between this value and the kinetic energy obtained from a KSDFT procedure employing an approximate density functional serves as a measure of the density-driven error in the KS solution, which complements other error analyses based solely on the density. The CS also has the nice feature that it provides an estimate of the exact kinetic correlation energy as a byproduct of the procedure.

Graphical abstract: Kinetic-energy-based error quantification in Kohn–Sham density functional theory

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Publication details

The article was received on 20 Aug 2019, accepted on 20 Nov 2019 and first published on 21 Nov 2019


Article type: Paper
DOI: 10.1039/C9CP04595C
Phys. Chem. Chem. Phys., 2019, Advance Article

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    Kinetic-energy-based error quantification in Kohn–Sham density functional theory

    M. Mostafanejad, J. Haney and A. E. DePrince, Phys. Chem. Chem. Phys., 2019, Advance Article , DOI: 10.1039/C9CP04595C

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