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Physical Review A

Complete functional theory for the fermion density of independent particles subject to harmonic confinement in d dimensions for an arbitrary number of closed shells

I. A. Howard, N. H. March, Luis Miguel Nieto

Published Nov 22, 2002• 25 citations
Publisher

Abstract

In earlier work, expressions have been constructed for the single-particle kinetic-energy functional ${T}_{s}[\ensuremath{\rho}]$ for independent fermions subject to harmonic confinement in low dimensions, with $\ensuremath{\rho}$ the particle density. Here, the differential equation for $\ensuremath{\rho}$ is first obtained in d dimensions for an arbitrary number of closed shells. Then, by using the known Euler-Lagrange equation, the functional derivative $\ensuremath{\delta}{T}_{s}/\ensuremath{\delta}\ensuremath{\rho}(\mathbf{r})$ is constructed. ${T}_{s}[\ensuremath{\rho}]$ itself is proved to take the form of a linear combination of three pieces: (i) a von Weizs\"acker inhomogeneity kinetic energy, but with the original coefficient reduced by a dimensionality factor $1/d,$ (ii) a Thomas-Fermi kinetic energy, and (iii) a truly nonlocal contribution that, however, is shown to involve only the density $\ensuremath{\rho}$ itself and its first derivative. Thus, for this model, which is currently highly relevant to the interpretation of experiments on the evaporative cooling of dilute, and hence almost noninteracting, fermions, a complete density-functional theory now exists.

DOI
10.1103/physreva.66.054501

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Both model results and some exact relations concerning kinetic, exchange, and correlation energy density functionals will be presented. As to single-particle kinetic energy, a model of harmonic confinement, motivated by recent experimental activity on Fermion vapors, of an arbitrary number of Fermions will be used to construct exact nonlocal kinetic energy density functionals in both one and three dimensions. Then, some further exact results concerning nuclear cusp conditions for exchange only, and for exchange plus correlation, will be discussed. Finally, in Appendices, the one-shell harmonic confinement is generalized to include Coulomb repulsion in the two-electron Hookean atom and some results on the Pauli potentials for many-Fermion systems are obtained. © 2003 Wiley Periodicals, Inc. Int J Quantum Chem, 2003

World Scientific series in 20th century physics•Sep 1, 2009•0 citations
In earlier work, expressions have been constructed for the single-particle kinetic-energy functional Ts[\ensuremathρ]{T}_{s}[\ensuremath{\rho}]Ts​[\ensuremathρ] for independent fermions subject to harmonic confinement in low dimensions, with \ensuremathρ\ensuremath{\rho}\ensuremathρ the particle density. Here, the differential equation for \ensuremathρ\ensuremath{\rho}\ensuremathρ is first obtained in d dimensions for an arbitrary number of closed shells. Then, by using the known Euler-Lagrange equation, the functional derivative \ensuremathδTs/\ensuremathδ\ensuremathρ(r)\ensuremath{\delta}{T}_{s}/\ensuremath{\delta}\ensuremath{\rho}(\mathbf{r})\ensuremathδTs​/\ensuremathδ\ensuremathρ(r) is constructed. Ts[\ensuremathρ]{T}_{s}[\ensuremath{\rho}]Ts​[\ensuremathρ] itself is proved to take the form of a linear combination of three pieces: (i) a von Weizs"acker inhomogeneity kinetic energy, but with the original coefficient reduced by a dimensionality factor 1/d,1/d,1/d, (ii) a Thomas-Fermi kinetic energy, and (iii) a truly nonlocal contribution that, however, is shown to involve only the density \ensuremathρ\ensuremath{\rho}\ensuremathρ itself and its first derivative. Thus, for this model, which is currently highly relevant to the interpretation of experiments on the evaporative cooling of dilute, and hence almost noninteracting, fermions, a complete density-functional theory now exists.
Using the known perturbation series for the idempotent Dirac density matrix in powers of a given one-body potential V(r)V(\mathbf{r})V(r), Stoddart and March (SM) generated a corresponding series for the kinetic energy density. While the general term of the SM series is known, a summation has not been achieved to date. A contribution to solve this problem is made here by exhibiting an explicit form of the above kinetic energy density for Fermions filling an arbitrary number of closed shells, when the confinement is harmonic. This example is of considerable current interest because of ongoing experiments on ultracold atomic gases of Fermions.
The differential virial theorem of March and Young for N fermions moving in a common one-dimensional potential energy V(x) is here combined with the Euler equation of density functional theory expressing the constancy of the chemical potential throughout the entire inhomogeneous particle density. The functional derivative of the single-particle kinetic energy is thereby expressed directly in terms of the kinetic energy density; a line integral being involved in establishing the connection. This result is then used to establish a formula measuring departures from simple homogeneity of the kinetic energy functional: a matter of current interest in density functional theory. Finally, the general theory of the functional derivative of the single-particle kinetic energy with respect to the particle density is exemplified for the case of harmonic confinement of fermions in one dimension.
The search for the single-particle kinetic energy functional TS[n] continues to be of major interest for density functional theory. Since it is expected to be generally applicable, exactly solvable models are of obvious interest. Here we focus on one, which is also of interest experimentally in magnetic trapping of ultracold fermion vapours. This is the model of independent harmonically trapped fermions in two dimensions. Here, the role of the von Weizsacker inhomogeneity kinetic energy is a focal point, prompted also by the work of Delle Site (2005 J. Phys. A: Math. Gen. 38 7893).
We derive simple analytical expressions for the particle density $\ensuremath{\rho}(r)$ and the kinetic energy density $\ensuremath{\tau}(r)$ for a system of noninteracting fermions in a ddd-dimensional isotropic harmonic oscillator potential. We test the Thomas-Fermi (TF, or local-density) approximation for the functional relation $\ensuremath{\tau}[\ensuremath{\rho}]$ using the exact $\ensuremath{\rho}(r)$ and show that it locally reproduces the exact kinetic energy density $\ensuremath{\tau}(r)$, including the shell oscillations, surprisingly well everywhere except near the classical turning point. For the special case of two dimensions (2D), we obtain the unexpected analytical result that the integral of ${\ensuremath{\tau}}_{\mathrm{TF}}[\ensuremath{\rho}(r)]$ yields the exact total kinetic energy.
Both model results and some exact relations concerning kinetic, exchange, and correlation energy density functionals will be presented. As to single-particle kinetic energy, a model of harmonic confinement, motivated by recent experimental activity on Fermion vapors, of an arbitrary number of Fermions will be used to construct exact nonlocal kinetic energy density functionals in both one and three dimensions. Then, some further exact results concerning nuclear cusp conditions for exchange only, and for exchange plus correlation, will be discussed. Finally, in Appendices, the one-shell harmonic confinement is generalized to include Coulomb repulsion in the two-electron Hookean atom and some results on the Pauli potentials for many-Fermion systems are obtained. © 2003 Wiley Periodicals, Inc. Int J Quantum Chem, 2003