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Scientific article
English

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

Published inJournal of physics. A, mathematical and general, vol. 36, no. 42, p. 10607-10613
Publication date2003
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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Citation (ISO format)
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. doi: 10.1088/0305-4470/36/42/013
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ISSN of the journal0305-4470
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