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English

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

Published inMolecular physics, vol. 103, no. 6-8, p. 1165-1167
Publication date2005
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
Citation (ISO format)
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. doi: 10.1080/00268970512331339341
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ISSN of the journal0026-8976
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