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arXiv:1507.03118 · Physical Review B

Testing the nonlocal kinetic energy functional of an inhomogeneous, two-dimensional degenerate Fermi gas within the average density approximation

Joseph Towers, Brandon P. van Zyl, W. Kirkby

Published Aug 20, 2015• 1 citation

Abstract

In a recent paper [B. P. van Zyl et al., Phys. Rev. A 89, 022503 (2014)], the average density approximation (ADA) was implemented to develop a parameter-free, nonlocal kinetic energy functional to be used in the orbital-free density functional theory of an inhomogeneous, two-dimensional (2D) Fermi gas. In this work, we provide a detailed comparison of self-consistent calculations within the ADA with the exact results of the Kohn-Sham density functional theory and the elementary Thomas-Fermi (TF) approximation. We demonstrate that the ADA for the 2D kinetic energy functional works very well under a wide variety of confinement potentials, even for relatively small particle numbers. Remarkably, the TF approximation for the kinetic energy functional, without any gradient corrections, also yields good agreement with the exact kinetic energy for all confining potentials considered, although at the expense of the spatial and kinetic energy densities exhibiting poor pointwise agreement, particularly near the TF radius. Our findings illustrate that the ADA kinetic energy functional yields accurate results for both the local and global equilibrium properties of an inhomogeneous 2D Fermi gas, without the need for any fitting parameters.

DOI: 10.1103/physrevb.92.075129

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In a recent paper [B. P. van Zyl et al., Phys. Rev. A 89, 022503 (2014)], the average density approximation (ADA) was implemented to develop a parameter-free, nonlocal kinetic energy functional to be used in the orbital-free density functional theory of an inhomogeneous, two-dimensional (2D) Fermi gas. In this work, we provide a detailed comparison of self-consistent calculations within the ADA with the exact results of the Kohn-Sham density functional theory and the elementary Thomas-Fermi (TF) approximation. We demonstrate that the ADA for the 2D kinetic energy functional works very well under a wide variety of confinement potentials, even for relatively small particle numbers. Remarkably, the TF approximation for the kinetic energy functional, without any gradient corrections, also yields good agreement with the exact kinetic energy for all confining potentials considered, although at the expense of the spatial and kinetic energy densities exhibiting poor pointwise agreement, particularly near the TF radius. Our findings illustrate that the ADA kinetic energy functional yields accurate results for both the local and global equilibrium properties of an inhomogeneous 2D Fermi gas, without the need for any fitting parameters.

The average-density approximation is used to construct a nonlocal kinetic energy functional for an inhomogeneous two-dimensional Fermi gas. This functional is then used to formulate a Thomas-Fermi-von Weizs\"acker-like theory for the description of the ground-state properties of the system. The quality of the kinetic energy functional is tested by performing a fully self-consistent calculation for an ideal, harmonically confined, two-dimensional system. Good agreement with exact results are found, with the number and kinetic energy densities exhibiting oscillatory structure associated with the nonlocality of the energy functional. Most importantly, this functional shows a marked improvement over the two-dimensional Thomas-Fermi von Weizs\"acker theory, particularly in the vicinity of the classically forbidden region.

We examine the leading-order semiclassical gradient corrections to the noninteracting kinetic-energy density functional of a two-dimensional Fermi gas by applying the extended Thomas-Fermi theory at finite temperature. We find a nonzero von Weizs\"acker-like gradient correction, which in the high-temperature limit goes over to the functional form $(\ensuremath{\hbar}{}^{2}/24m)(\ensuremath{\nabla}\ensuremath{\rho}){}^{2}/\ensuremath{\rho}$. Our work provides a theoretical justification for the inclusion of gradient corrections in applications of density-functional theory to inhomogeneous two-dimensional Fermi systems at any finite temperature.

We have considered the orbital-free approximation of the kinetic energy functional to investigate the zero temperature properties of dilute harmonically trapped two component Fermi gas at unitarity. It is shown that our approach provides a realible and inexpensive method to study superfluid strongly interacting dilute Fermi gases. PACS numbers: 31.15.Ew, 71.15.Mb, 03.75.SsThe modern density functional theory (DFT) is based on the Kohn-Sham (KS) approach [1], where the noninteracting kinetic energy, T, is calculated in terms of the KS orbitals, although Ref.[2] proved the basic existence of functional T(ρ), where ρ is the density, ρ(⃗r)d

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.

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

d

-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.

The semiclassical $\ensuremath{\hbar}$ expansion of the one-particle density matrix for a two-dimensional Fermi gas is calculated within the Wigner transform method of B. Grammaticos and A. Voros [Ann. Phys. (N.Y.) 123, 359 (1979)], originally developed in the context of nuclear physics. The method of Grammaticos and Voros has the virtue of preserving both the Hermiticity and idempotency of the density matrix to all orders in the $\ensuremath{\hbar}$ expansion. As a topical application, we use our semiclassical expansion to go beyond the local-density approximation for the construction of the total dipole-dipole interaction energy functional of a two-dimensional, spin-polarized dipolar Fermi gas. We find a finite, second-order gradient correction to the Hartree-Fock energy, which takes the form $\ensuremath{\varepsilon}{(\mathbf{\ensuremath{\nabla}}\ensuremath{\rho})}^{2}/\sqrt{\ensuremath{\rho}}$, with $\ensuremath{\varepsilon}$ being small ($|\ensuremath{\varepsilon}|\ensuremath{\ll}1$) and negative. We test the quality of the corrected energy by comparing it with the exact results available for harmonic confinement. Even for small particle numbers, the gradient correction to the dipole-dipole energy provides a significant improvement over the local-density approximation.