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Physical review. D. Particles, fields, gravitation, and cosmology/Physical review. D. Particles and fields

Density Matrices in the Many-Body Problem: Connection with Scattering Theory

P. Gluck

Published Jan 15, 1970• 0 citations
Publisher

Abstract

The energy per particle in a many-particle system, both for bosons and fermions, is discussed using a perturbation method and some results on reduced density matrices obtained previously. The theory is tested for hard-sphere, Lennard-Jones, and nonsingular potentials; it exhibits clearly the difficulties in going to higher-order approximations and gives results which correspond to those obtained by other methods.

DOI
10.1103/physrevd.1.390

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Progress of Theoretical Physics•Dec 1, 1958•2 citations
The energy per particle in a many-particle system, both for bosons and fermions, is discussed using a perturbation method and some results on reduced density matrices obtained previously. The theory is tested for hard-sphere, Lennard-Jones, and nonsingular potentials; it exhibits clearly the difficulties in going to higher-order approximations and gives results which correspond to those obtained by other methods.
The problem of correlations is considered in many-fermion systems, although with some modifications the methods are more general. The many-body problem is formulated in terms of reduced one- and two-particle density matrices, and the equations for these are treated by variational and iterative methods. The formalism is applied to a calculation of the energy per particle for a system interacting with Coulomb, screened Coulomb, and singular potentials. Comparisons with the ideas of Brueckner and others are made, and difficulties are discussed.
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.
The perturbation theoretic procedure is developed for a system of strongly interacting particles, by replacing the singular potential with an equivalent operator. As an application of the method, an expression for the ground state energy of a Bose system, which corresponds to Lenz's formula for the hard-sphere system, is obtained for the Lennard-Jones potential. The cohesive energy of liquid He4 is calculated and is shown to be about twice as large as the experimentally observed one. Some difficulties arising from the negative value of the scattering length are discussed, and it is suggested that the assumption, usually taken for Bose system, that nearly all the particles are in the single particle state with momentum 0 should be altered for the actual liquid He4.
A variational method is presented which is applicable to N-particle boson or fermion systems with two-body interactions. For these systems the energy may be expressed in terms of the two-particle density matrix: Γ(1, 2 | 1′, 2′)=(Ψ |a2+a1+a1′a2′| Ψ). In order to have the variational equation: δE/δΓ = 0 yield the correct ground-state density matrix one must restrict Γ to the set of density matrices which are actually derivable from N-particle boson (or fermion) systems. Subsidiary conditions are presented which are necessary and sufficient to insure that Γ is so derivable. These conditions are of a form which render them unsuited for practical application. However the following necessary (but not sufficient) conditions are shown by some applications to yield good results: It is proven that if Γ(1, 2 | 1′, 2′) and γ(1 | 1′) are the two-particle and one-particle density matrices of an N-particle system [normalized by tr Γ = N(N − 1) and trγ = N] then the associated operator: G(1,2 | 1′,2′)=δ(1−1′)γ(2 | 2′)+σ Γ(1′,2 | 1,2′)−γ(2 | 1)γ(1′ | 2′) is a nonnegative operator. [Here σ is + 1 or − 1 for bosons or fermions respectively.]
The system under consideration is an NNN-particle quantum-mechanical system enclosed in a volume VVV, in which the particles interact via two-body hard-sphere potentials, with hard-sphere diameter aaa. The two-body hard-sphere problem is first discussed by a generalization of Fermi's pseudopotential by means of which the problem is formulated entirely in terms of the scattering phase shifts. It is then shown that a pseudopotential for the NNN-body problem can be introduced, and leads to an expansion of the energy levels of the system in powers of aaa. The first order energy levels of a Bose and a Fermi system are calculated. For the Bose system, the first order energy formula exhibits an "energy gap" above the ground state, leading to properties of the system not dissimilar to that of a superfluid. The ground state energy for a Bose system is calculated to order a3{a}^{3}a3 and that for the Fermi system, to order a2{a}^{2}a2. The physical interpretation and validity of these results are discussed.
The ground state energy of the Bose particle system at low densities is investigated by using the method which is based on summing up the terms of the conventional perturbation series giving rise to the lowest order with respect to the density. The summation is shown to be greatly simplified if the scattering matrix is introduced, and a simple example is demonstrated for the repulsive square well potential by calculating a few terms of the series first directly and secondly with the aid of scattering matrix. The final result is shown to be valid both for weak and strong interactions and the calculation is carried out analytically for some types of potential function. The connection of the present method with the pseudopotential method and with the Brueckner theory is investigated and some problems associated with the attractive interactions are discussed.