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arXiv:cond-mat/0402108 · Physical Review A

Density-functional theory in one dimension for contact-interacting fermions

Rudolph J Magyar, Kieron Burke

Published Sep 21, 2004• 61 citations
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Abstract

A density-functional theory is developed for fermions in one dimension, interacting via a $\ensuremath{\delta}$ function. Such systems provide a natural testing ground for questions of principle, as the local-density approximation should be highly accurate since for this interaction type the exchange contribution to the local-density approximation is intrinsically self-interaction-free. The exact-exchange contribution to the total energy is a local functional of the density. A local-density approximation for correlation is obtained using perturbation theory and Bethe ansatz results for the one-dimensional contact-interacting uniform Fermi gas. The ground-state energies are calculated for two finite systems, the analogs of helium and of Hooke's atom. The local-density approximation is shown to be excellent as expected.

DOI
10.1103/physreva.70.032508

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A density-functional theory is developed for fermions in one dimension, interacting via a \ensuremathδ\ensuremath{\delta}\ensuremathδ function. Such systems provide a natural testing ground for questions of principle, as the local-density approximation should be highly accurate since for this interaction type the exchange contribution to the local-density approximation is intrinsically self-interaction-free. The exact-exchange contribution to the total energy is a local functional of the density. A local-density approximation for correlation is obtained using perturbation theory and Bethe ansatz results for the one-dimensional contact-interacting uniform Fermi gas. The ground-state energies are calculated for two finite systems, the analogs of helium and of Hooke's atom. The local-density approximation is shown to be excellent as expected.
Density functional theory provides the basis for uncounted studies of ground-state properties of many-body systems. However, the connection between the energy density functional and the underlying microscopic interactions of a given theory is not fully understood. In this thesis we use renormalization-group techniques in combination with density functional theory to study many-body systems from microscopic interactions. We apply our formalism to different one-dimensional systems. We start with systems of identical fermions interacting via a short-range repulsive and long-range attractive interaction which serves as a simple one-dimensional toy model for nuclei. After that we study systems of spin-1/2 fermions, where we assume interactions only between fermions with different spins and consider both a non-local interaction as in the previous case and a contact interaction. In particular, the contact interaction plays a prominent role for ultracold Fermi gases. We calculate ground-state properties such as the energy, density, intrinsic density and density correlation functions and compare our results to values obtained from other approaches. Moreover, we show how energies of excited states and the absolute square of the ground-state wavefunction can be extracted from the density-density correlation function. The relation between our formalism and conventional density functional theory as well as many-body perturbation theory is discussed which may help to guide the development of ab initio functionals for quantitative studies of nuclei in the future.
We present a density-functional theory for the one-dimensional harmonically trapped Bose-Fermi mixture with repulsive contact interactions. The ground-state density distribution of each component is obtained by solving the Kohn-Sham equations numerically based on the local density approximation and the exact solution for the homogeneous system given by Bethe ansatz method. It is shown that for sufficiently strong interaction, a considerable amount of fermions are repelled out of the central region of the trap, exhibiting partial phase separation of Bose and Fermi components. Oscillations emerge in the Bose density curves, reflecting the strong correlation with fermions. For infinitely strong interaction, the ground-state energy of the mixture and the total density are consistent with the scenario that all atoms in the mixture are fully fermionized.
A density-functional theory (DFT) of lattice fermion models is presented, which uses the single-particle density matrix ${\ensuremath{\gamma}}_{\mathrm{ij}}$ as basic variable. A simple, explicit approximation to the interaction-energy functional $W[\ensuremath{\gamma}]$ of the Hubbard model is derived from exact dimer results, scaling properties of $W[\ensuremath{\gamma}]$ and known limits. Systematic tests on the one-dimensional chain show a remarkable agreement with the Bethe-ansatz exact solution for all interaction regimes and band fillings. New results are obtained for the ground-state energy and charge-excitation gap in two dimensions. A successful description of strong electron correlations within DFT is achieved.
Two of the most popular quantum-mechanical models of interacting fermions are compared to each other and to potentially exact solutions for a pair of contact-interacting fermions trapped in a one-dimensional (1D) double-well potential, a model of atoms in a quasi-1D optical lattice, or electrons of a hydrogen molecule in a strong magnetic field. An exact few-body Hamiltonian is solved numerically in momentum space yielding a highly correlated eigenspectrum. Additionally, approximate ground-state energies are obtained using both density-functional theory (DFT) functional and two-site Hubbard models. A 1D adiabatic local-density approximation kernel is constructed for use in time-dependent density-functional theory (TDDFT) and the resulting excited-state spectrum is compared to the exact and Hubbard results. DFT is shown to give accurate results for wells with small separations but fails to describe localization of opposite spin fermions to different sites. A locally cognizant density functional based on an effective local fermion number would provide a solution to this problem, and an approximate treatment presented here compares favorably to the exact and Hubbard results. The TDDFT excited-state spectrum is accurate in the small parameter regime with nonadiabatic effects accounting for any deviations. As expected, the ground-state Hubbard model outperforms DFT at large separations but breaks down at intermediate separations due to improper scaling to the united-atom limit. At strong coupling, both Hubbard and TDDFT methods fail to capture the appropriate energetics.
We present an extensive numerical study of the ground-state properties of confined repulsively interacting fermions in one-dimensional optical lattices. Detailed predictions for the atom-density profiles are obtained from parallel Kohn-Sham density-functional calculations and quantum Monte Carlo simulations. The density-functional calculations employ a Bethe ansatz based local-density approximation for the correlation energy that accounts for Luttinger-liquid and Mott-insulator physics. Semianalytical and fully numerical formulations of this approximation are compared with each other and with a cruder Thomas-Fermi-type local-density approximation for the total energy. Precise quantum Monte Carlo simulations are used to assess the reliability of the various local-density approximations, and in conjunction with these provide a detailed microscopic picture of the consequences of the interplay between particle-particle interactions and confinement in one-dimensional systems of strongly correlated fermions.
Abstract We discuss the local density approximation approach to calculating the ground state energy of a one-dimensional Fermi gas containing a single impurity, and compare the results with exact numerical values that we have for up to 11 particles for general interaction strengths and up to 30 particles in the strongly interacting case. We also calculate the contact coefficient in the strongly interacting regime. The different theoretical predictions are compared to recent experimental results with few-atom systems. Firstly, we find that the local density approximation suffers from great ambiguity in the few-atom regime, yet it works surprisingly well for some models. Secondly, we find that the strong interaction theories quickly break down when the number of particles increase or the interaction strength decreases.