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Approximating the kinetic energy functional Ts[ρ]: lessons from four-electron systems

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Published in Molecular Physics. 2005, vol. 103, no. 6-8, p. 1165-1167
Abstract It is shown that for pairs of electron densities (ρagr and TMPH1165math001) obtained from mixing orbital densities in a spin-compensated four-electron system, the kinetic energy functional of the non-interacting reference system (Ts[ρ]) satisfies the general inequality TMPH1165math002. This condition is discussed in the context of the gradient expansion approximation to Ts[ρ] and its possible use in variational orbital-free calculations. In particular, it is shown that the second-order term of the analytic form given by von Weizsaumlcker violates this inequality for the considered pairs.
Keywords Kinetic energy functionalFour electron systemsChemical physics Thermodynamics & Kinetic TheoryAtomic & nuclear physicsGroup theoryMathematical physicsPhysical chemistryQuantum mechanicsTheoretical physicsThermodynamics & kinetic theory
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Research group Groupe Wesolowski
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WESOLOWSKI, Tomasz Adam. Approximating the kinetic energy functional Ts[ρ]: lessons from four-electron systems. In: Molecular Physics, 2005, vol. 103, n° 6-8, p. 1165-1167. https://archive-ouverte.unige.ch/unige:3278

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Deposited on : 2009-09-21

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