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Exact inequality involving the kinetic energy functional Ts[rho] and pairs of electron densities

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Published in Journal of Physics. A, Mathematical and General. 2003, vol. 36, no. 42, p. 10607-10613
Abstract The kinetic energy functional Ts[ρ] in a reference system of non-interacting electrons is a key quantity in density functional theory. Approximating it as an explicit functional of the electron density ρ is the object of continuous interest since the earliest days of quantum mechanics (Thomas–Fermi electron gas theory). A simple proof of the exact inequality Ts[ρA + ρB] − Ts[ρA] − Ts[ρB] ≥ 0 valid for a special class of spin-compensated pairs of electron densities ρA and ρB (vAB-representable pairs) is provided. The derived relation is discussed to rationalize some of the results of the past attempts to approximate Ts[ρ]. It is also discussed as a tool for deriving approximations to the functional Ts[ρ] and/or the bi-functional Tnads[ρA, ρB] = Ts[ρA + ρB] − Ts[ρA] − Ts[ρB].
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Research group Groupe Wesolowski
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WESOLOWSKI, Tomasz Adam. Exact inequality involving the kinetic energy functional Ts[rho] and pairs of electron densities. In: Journal of Physics. A, Mathematical and General, 2003, vol. 36, n° 42, p. 10607-10613. https://archive-ouverte.unige.ch/unige:3687

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Deposited on : 2009-10-06

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