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The Journal of Chemical Physics

Recursion representation of gradient expansion for free fermion ground state in one dimension

Ladislav Šamaj, Jerome K. Percus

Published Aug 1, 1999• 15 citations
Publisher

Abstract

We consider noninteracting Fermion system in an external field, confined to one-dimensional space. Our main objective is to take advantage of low dimension to find explicitly potential-density profile as well as kinetic energy functional in the ground state. This is accomplished by deriving the complete x-space linear response and a simple recursion representation of the gradient expansion for the kinetic energy. The results can serve as a potential test for higher dimensions, e.g., in exploring convergence properties of the gradient expansion in various regions of the energy spectrum.

DOI
10.1063/1.479450

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We consider noninteracting Fermion system in an external field, confined to one-dimensional space. Our main objective is to take advantage of low dimension to find explicitly potential-density profile as well as kinetic energy functional in the ground state. This is accomplished by deriving the complete x-space linear response and a simple recursion representation of the gradient expansion for the kinetic energy. The results can serve as a potential test for higher dimensions, e.g., in exploring convergence properties of the gradient expansion in various regions of the energy spectrum.
The one-body density matrix of a noninteracting Fermion system is expressed in terms of a contour integral, and expanded about that of the free particle system. High-order k-space linear response functions of this in an external potential are calculated for one and three dimensions via a functional expansion formulation. The results are compared with those given by the inverse Laplace transform (ILT) method. It is shown that the k-space linear responses in one dimension have a much simpler structure than those in the real space, and can be evaluated systematically. Two special one-body Hamiltonians are used to illustrate the one-dimensional results. The validity of the linear response expansion is addressed in the discussion of these examples.
Explicit kinetic-energy density functionals for noninteracting electron systems that are based on reproducing the linear response function in the homogeneous limit are the most accurate approximations to the exact Kohn-Sham functional. In this work we study several such models for one-dimensional systems. In this case, the geometrical simplicity allows the calculation of the static linear response resulting from these functionals for inhomogeneous systems. Likewise, the discussion of the energies and density profiles obtained is easier and clearer than that for more realistic problems. Special attention is paid to the application of explicit kinetic energy functionals to systems with odd and noninteger number of particles.
The kinetic energy, or thermodynamic potential, of a non-interacting Fermion system, as a functional of the non-uniform density pattern evoked by an external potential, serves as a crucial tool in the analysis of interacting system ground states. Examples from classical lattice gas and continuum fluid theory are cited to show that analytic tractability can be dramatically enhanced by the introduction of auxiliary density fields with respect to which a suitable thermodynamic potential is stationary. This strategy is developed for the prototype of one-dimensional spinless Fermions, resulting in an exact highly overcomplete representation. A semi-classical variational ansatz recovers the familiar Thomas-Fermi plus renormalized Weiszacker expression, as well as leading corrections, and a simple extension creates a simple modification of the former. The corresponding 3-dimensional format is set up, and evaluated by extrapolation from the 1-dimensional case.
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.
We present a Green's-function method for the evaluation of the particle density profile and of the higher moments of the one-body density matrix in mesoscopic systems containing a large number N of Fermi particles moving independently on a line under an external potential. The usefulness of the method is illustrated by applications to a Fermi gas confined in a harmonic potential well, for which we evaluate the momentum flux density, entering the equations of generalized hydrodynamics, and the kinetic energy density, which is relevant to the density-functional theory. As a further application of the method we explicitly display the quantum mean square fluctuations of these quantities. We also study some properties of the kinetic energy functional Ekin[n(x)]{E}_{\mathrm{kin}}[n(x)]Ekin​[n(x)] in the same system. Whereas a local approximation to the kinetic energy density is demonstrably wrong, an exact single-valued relationship between the density derivative of Ekin[n(x)]{E}_{\mathrm{kin}}[n(x)]Ekin​[n(x)] and the particle density n(x)n(x)n(x) is demonstrated and evaluated for various values of the number of particles in the system.
For an ideal D-dimensional Fermi gas under generic external confinement we derive the correcting coefficient (D−2)/3D(D-2)/3D(D−2)/3D of the von Weizsacker term in the kinetic energy density. To obtain this coefficient we use the Kirzhnits semiclassical expansion of the number operator up to the second order in the Planck constant ℏ\hbarℏ. Within this simple and direct approach we determine the differential equation of the density profile and the density functional of the Fermi gas. In the case D=2 we find that the Kirzhnits gradient corrections vanish to all order in ℏ\hbarℏ.