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Canadian Journal of Physics

THE SELF-CONSISTENT MATHIEU PROBLEM

John M. Vail

Published Feb 1, 1964• 0 citations
Publisher

Abstract

The one-dimensional many-fermion system with weak attractive interaction, which is known to have self-consistent Hartree solutions corresponding to either uniform or spatially periodic mass density, is discussed as a physical model and as a mathematical problem. The Hartree problem for sinusoidal mass density leads to the self-consistent Mathieu problem, which is analyzed for the case where the first Brillouin zone boundary does not necessarily coincide with the Fermi surface (no energy gap between ground and single-particle excited states). The Mathieu equation is solved in the weak-binding approximation in the vicinity of the two lowest band gaps, the self-consistency condition is analyzed in detail, and the N-particle energy is calculated for various cases. The results suggest that the periodic state will not have lower energy than the uniform state unless the first gap in the one-particle spectrum lies near the Fermi surface. The fact that self-consistency can be obtained for a considerable range of periodicities suggests that the periodic solutions may be of importance in some many-fermion systems.

DOI
10.1139/p64-032

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The one-dimensional many-fermion system with weak attractive interaction, which is known to have self-consistent Hartree solutions corresponding to either uniform or spatially periodic mass density, is discussed as a physical model and as a mathematical problem. The Hartree problem for sinusoidal mass density leads to the self-consistent Mathieu problem, which is analyzed for the case where the first Brillouin zone boundary does not necessarily coincide with the Fermi surface (no energy gap between ground and single-particle excited states). The Mathieu equation is solved in the weak-binding approximation in the vicinity of the two lowest band gaps, the self-consistency condition is analyzed in detail, and the N-particle energy is calculated for various cases. The results suggest that the periodic state will not have lower energy than the uniform state unless the first gap in the one-particle spectrum lies near the Fermi surface. The fact that self-consistency can be obtained for a considerable range of periodicities suggests that the periodic solutions may be of importance in some many-fermion systems.
Systems of N(>>1) fermions (or bosons) interacting via either repulsive long-ranged forces (e.g., Coulomb) or short-ranged forces (e.g., repulsive barrier plus attractive Yukawa tail) are clearly of interest in problems from nuclear physics to astrophysics. By comparing expectation values for determinants (or permanents) of plane-wave orbitals in the lowest kinetic-energy state, and Wannier-like orbitals localized in the points of a perfect lattice, the conditions on the coupling and particle density for the existence of energetically-preferred, spatially-periodic, nontrivial (i.e.. nonplane-wave) solutions to the Hartree - Fock equations were deduced. That an electron gas in a crystalline confirmation, the Wigner solid,'' has lower energy than the fluid (plane-waves) configuration at low densities (or all densities, if the charge is increased indefinitely) can be shown to imply the existence of lower-energy, spatially-periodic HF solutions. Analogously, for the short-ranged force case cited before one can show very simply that a determinant (or permanent) of nonover-lapping Wannier orbitals gives lower energy for high enough repulsive barrier in an intermediate range of densities (or all densities if the barrier height is increased indefinitely to the hard core limit) in three dimensions. Lower-energy non-trivial solutions therefore emerge under these conditions, giving a finite energy per particle evenmore » in the hard core limit. These results differ qualitatively from the one-dimensional case first studied by Overhauser and agree with those conjectured for 3-dimensions by several subsequent authors. The inclusion of attractive forces can, moreover, provide a condensed (negative energy) spatiallyperiodic state lower than the trivial state. One can furthermore show that there will exist a whole family of aperiodic singledeterminantal states of higher (but finite) energy than the perfect hep lattice state but lower still than the trivial state. (auth)« less
A density-functional theory for many-body lattice models is considered in which the single-particle density matrix ${\ensuremath{\gamma}}_{\mathrm{ij}}$ is the basic variable. Eigenvalue equations are derived for solving Levy's constrained search of the interaction energy functional $W[{\ensuremath{\gamma}}_{\mathrm{ij}}].$ $W[{\ensuremath{\gamma}}_{\mathrm{ij}}]$ is expressed as the sum of Hartree-Fock energy ${E}_{\mathrm{HF}}[{\ensuremath{\gamma}}_{\mathrm{ij}}]$ and the correlation energy ${E}_{C}[{\ensuremath{\gamma}}_{\mathrm{ij}}].$ Exact results are obtained for ${E}_{C}({\ensuremath{\gamma}}_{12})$ of the Hubbard model on various periodic lattices, where ${\ensuremath{\gamma}}_{\mathrm{ij}}={\ensuremath{\gamma}}_{12}$ for all nearest neighbors i and j. The functional dependence of ${E}_{C}({\ensuremath{\gamma}}_{12})$ is analyzed by varying the number of sites Na,{N}_{a},Na​, band filling Ne,{N}_{e},Ne​, and lattice structure. The infinite one-dimensional chain and one-, two-, or three-dimensional finite clusters with periodic boundary conditions are considered. The properties of ${E}_{C}({\ensuremath{\gamma}}_{12})$ are discussed in the limits of weak $({\ensuremath{\gamma}}_{12}\ensuremath{\simeq}{\ensuremath{\gamma}}_{12}^{0})$ and strong $({\ensuremath{\gamma}}_{12}\ensuremath{\simeq}{\ensuremath{\gamma}}_{12}^{\ensuremath{\infty}})$ electronic correlations, and in the crossover region $({\ensuremath{\gamma}}_{12}^{\ensuremath{\infty}}<~{\ensuremath{\gamma}}_{12}<~{\ensuremath{\gamma}}_{12}^{0}).$ Using an appropriate scaling we observe that ${\ensuremath{\varepsilon}}_{C}{(g}_{12}{)=E}_{C}{/E}_{\mathrm{HF}}$ has a pseudo-universal behavior as a function of ${g}_{12}=({\ensuremath{\gamma}}_{12}\ensuremath{-}{\ensuremath{\gamma}}_{12}^{\ensuremath{\infty}})/({\ensuremath{\gamma}}_{12}^{0}\ensuremath{-}{\ensuremath{\gamma}}_{12}^{\ensuremath{\infty}}).$ The fact that ${\ensuremath{\varepsilon}}_{C}{(g}_{12})$ depends weakly on Na,{N}_{a},Na​, Ne,{N}_{e},Ne​, and lattice structure suggests that the correlation energy of extended systems could be obtained quite accurately from finite-cluster calculations. Finally, the behaviors of ${E}_{C}({\ensuremath{\gamma}}_{12})$ for repulsive (U>0)(U>0)(U>0) and attractive (U<0)(U<0)(U<0) interactions are contrasted.
We extend to the N-body case previous techniques for solving three-body problems with repulsive interparticle potentials and periodic boundary conditions on each particle. For clarity, we begin with one-dimensional problems, although the techniques are not peculiar to them and can be generalized to three dimensions. We decompose the wavefunction ψ into N(N − 1)/2 parts, according to Ψ= ∑ i<j=1Nψij;from the Schrödinger equation we find a basic equation for a typical ψij. As a test of this equation, we apply it for N = 4 and the case of δ-function interactions, and solve it numerically to find close agreement between the energy per particle of a four-body system and a system of the same density in which N → ∞. The numerical results are consistent with the analytic one that Eg(∞), which is the ground-state energy per particle of the system with an infinite number of particles, is related to Eg(N), which is that energy for the N-body system of the same density, by Eg(N) = Eg(∞)[1 − (1/N)] for weak repulsion and by Eg(N) = Eg(∞)[1 − (1/N2)] for very strong repulsion. We begin a similar comparison for the three-dimensional hard-sphere case by working out the problem of two hard spheres with periodic boundary conditions over a length L2 such that the density is the same as for an N-body problem in volume V=LN3:2/L23=N/LN3. We find that we get the analog of the one-dimensional result, for which case Eg(2) = Eg(∞)/2 for N = 2. That is, we find Eg(2) = πa2h/mv, which is just one-half of the many-body theory result. We also calculate the two-body correlation function and find good agreement with the many-body one, as calculated by Lee, Huang, and Yang.
Luttinger’s exactly soluble model of a one-dimensional many-fermion system is discussed. We show that he did not solve his model properly because of the paradoxical fact that the density operator commutators [p(p), p(−p′)], which always vanish for any finite number of particles, no longer vanish in the field-theoretic limit of a filled Dirac sea. In fact the operators p(p) define a boson field which is ipso facto associated with the Fermi-Dirac field. We then use this observation to solve the model, and obtain the exact (and now nontrivial) spectrum, free energy, and dielectric constant. This we also extend to more realistic interactions in an Appendix. We calculate the Fermi surface parameter , and find: (i.e., there exists a sharp Fermi surface) only in the case of a sufficiently weak interaction.
A theoretical study of interacting bosons in a periodic optical lattice is presented. Instead of the commonly used tight-binding approach (applicable near the Mott-insulating regime of the phase diagram), the present work starts from the exact single-particle states of bosons in a cubic optical lattice, satisfying the Mathieu equation, an approach that can be particularly useful at large boson fillings. The effects of short-range interactions are incorporated using a self-consistent Hartree-Fock approximation, and predictions for experimental observables such as the superfluid transition temperature, condensate fraction, and boson momentum distribution are presented.