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arXiv:0712.1194 · Physical Review Letters

Hartree-Fock Ground State of the Three-Dimensional Electron Gas

Shiwei Zhang, David M. Ceperley

Published Jun 13, 2008• 37 citations
arXivHTMLPDF

Abstract

In 1962, Overhauser showed that within Hartree-Fock (HF) the electron gas is unstable to a spin-density wave state. Determining the true HF ground state has remained a challenge. Using numerical calculations for finite systems and analytic techniques, we study the unrestricted HF ground state of the three-dimensional electron gas. At high density, we find broken spin symmetry states with a nearly constant charge density. Unlike previously discussed spin wave states, the observed wave vector of the spin-density wave is smaller than 2k(F). The broken-symmetry state originates from pairing instabilities at the Fermi surface, a model for which is proposed.

DOI
10.1103/physrevlett.100.236404

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Progress of Theoretical Physics Supplement•May 16, 2013•0 citations
In 1962, Overhauser showed that within Hartree-Fock (HF) the electron gas is unstable to a spin-density wave state. Determining the true HF ground state has remained a challenge. Using numerical calculations for finite systems and analytic techniques, we study the unrestricted HF ground state of the three-dimensional electron gas. At high density, we find broken spin symmetry states with a nearly constant charge density. Unlike previously discussed spin wave states, the observed wave vector of the spin-density wave is smaller than 2k(F). The broken-symmetry state originates from pairing instabilities at the Fermi surface, a model for which is proposed.
We calculate the ground state phase diagram of the homogeneous electron gas in three dimensions within the Hartree-Fock approximation and show that broken symmetry states are energetically favored at any density against the homogeneous Fermi gas state with isotropic Fermi surface. At high density, we find metallic spin-unpolarized solutions where electronic charge and spin density form an incommensurate crystal having more crystal sites than electrons. For r(s)→0, our solutions approach pure spin-density waves, whereas the commensurate Wigner crystal is favored at lower densities, r(s)≳3.4. Decreasing the density, the system undergoes several structural phase transitions with different lattice symmetries. The polarization transition occurs around r(s)≈8.5.
In this paper, we review the possibility of periodic ground states of the two‐ and three‐dimensional electron gas at high and intermediate densities. At the Hartree–Fock level, we obtain explicit solutions at all densities having lower energies than the homogeneous Fermi gas. In the high‐density region, the electrons only partially fill up the band approaching spin density waves as predicted by Overhauser. Preliminary variational Monte Carlo calculations on the polarized two‐dimensional electron gas confirm the existence of these new types of ground states.
We calculate the ground-state phase diagram of the homogeneous electron gas in two dimensions within the Hartree-Fock approximation. At high density, we find stable solutions, where the electronic charge and spin density form an incommensurate crystal having more crystal sites than electrons, whereas the commensurate Wigner crystal is favored at lower densities, ${r}_{s}\ensuremath{\gtrsim}1.22$. Our explicit calculations demonstrate that the homogeneous Fermi-liquid state, though being an exact stationary solution of the Hartree-Fock equations, is never the Hartree-Fock ground state of the electron gas.
The ground states of the two-dimensional repulsive Hubbard model are studied within the unrestricted Hartree-Fock (UHF) theory. Magnetic and charge properties are determined by systematic, large-scale, exact numerical calculations, and quantified as a function of electron doping, h. In the solution of the self-consistent UHF equations, multiple initial configurations and simulated annealing are used to facilitate convergence to the global minimum. New approaches are employed to minimize finite-size effects in order to reach the thermodynamic limit. At low to moderate interacting strengths and low doping, the UHF ground state is a linear spin-density wave (l-SDW), with antiferromagnetic order and a modulating wave. The wavelength of the modulating wave is 2/h. Corresponding charge order exists but is substantially weaker than the spin order, hence holes are mobile. As the interaction is increased, the l-SDW states evolve into several different phases, with the holes eventually becoming localized. A simple pairing model is presented with analytic calculations for low interaction strength and small doping, to help understand the numerical results and provide a physical picture for the properties of the SDW ground state. By comparison with recent many-body calculations, it is shown that, for intermediate interactions, the UHF solution provides a good description of the magnetic correlations in the true ground state of the Hubbard model.
The stability condition of the Hartree-Fock states, which are constructed out of the plane waves times spin-up or -down eigenfunctions. i.e. the paramagnetic (P), ferromagnetic (F) and unsaturated ferromagnetic (UF) states, is examined in some detail in the case of repulsive δ-function. Yukawa and Coulomb interactions. The spherical Fermi surface leads of course to the minimum energy in each case; this energy is then minimized as the function of polarization n=(n+-n-)/(n++n-,n± being the total number of spin-up and -down electrons. We thus can determine the domains of density where each of the three states is most stable. Then the stability of these states against small deformations of one-particle wave functions is examined in their respective domains. In the case of δ-function potential no instability occurs, while for an electron gas the P state (rs ≪ 5.45) is always unstable and the F state (rs > 5.45) is unstable near the critical density. The variational method in the form of canonical transformation is presented to obtain a new Hartree-Fock solution having helical spin structure in case instability occurs. The case of δ-function interaction is worked out for the P state and it is actually shown that such a solution can exist if and only if the P state becomes unstable. This new solution is of non-perturbative nature in the sense that it can never be obtained by perturbation theory starting from the free ground state.