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Physical Review A

Single-particle kinetic energy in density-functional theory: Harmonic confinement in two and three dimensions

N. H. March

Published Apr 20, 2006• 2 citations
Publisher

Abstract

Using the known perturbation series for the idempotent Dirac density matrix in powers of a given one-body potential $V(\mathbf{r})$, 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.

DOI
10.1103/physreva.73.044501

Related papers

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

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.

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The determination of the Dirac density matrix of the d-dimensional harmonic oscillator for an arbitrary number of closed shells

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The role of the von Weizsäcker kinetic energy gradient term in independent harmonically confined fermions for arbitrary two-dimensional closed-shell occupancy

I. A. Howard, Norman Henry March

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).

Journal of Physics A Mathematical and Theoretical•Apr 20, 2010•1 citation
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.
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,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 $\ensuremath{\rho}$ 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.
In density functional theory, the single-particle kinetic energy is still not known in an orbital-free form. The natural tool to calculate such kinetic energy for a given one-body potential V is the Dirac density matrix y. Here, by first taking solvable one-dimensional examples, and in particular the sech 2 (x) potential, forms for the Dirac density matrix are exhibited in terms of the potential.This in turn generates the Legendre transform of the single-particle kinetic energy. Finally, one-dimensional perturbation theory for the kinetic energy density, summed to all orders in V, is presented in the appendix.
In 1959, March and Young ( Nucl. Phys. 12 237) rewrote the equation of motion for the Dirac density matrix γ( x , x 0 ) in terms of sum and difference variables. Here, γ( , 0 ) for the d -dimensional isotropic harmonic oscillator for an arbitrary number of closed shells is shown to satisfy, using the variables ∣ + 0 ∣/2 and ∣ − 0 ∣/2, a generalized partial differential equation embracing the March–Young equation for d = 1. As applications, we take in turn the cases d = 1, 2, 3 and 4, and obtain both the density matrix γ( , 0 ) and the diagonal density ϱ( r ) = γ( , 0 )∣ 0 = , this diagonal element already being known to satisfy a third-order linear homogeneous differential equation for d = 1 through 3. Some comments are finally made on the d -dimensional kinetic energy density, which is important for first-principles density functional theory in allowing one to bypass one-particle Schrödinger equations (the so-called Slater–Kohn–Sham equations).
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).