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Approximating the kinetic energy functional Ts[ρ]: lessons from four-electron systems
|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 functional — Four electron systems — Chemical physics Thermodynamics & Kinetic Theory — Atomic & nuclear physics — Group theory — Mathematical physics — Physical chemistry — Quantum mechanics — Theoretical physics — Thermodynamics & kinetic theory|
|Research group||Groupe Wesolowski|
|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|