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Physical Review

Density Matrices in the Many-Body Problem

P. Gluck

Published Dec 25, 1968• 1 citation
Publisher

Abstract

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.

DOI
10.1103/physrev.176.1534

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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.
The general form of the energy of the ground state of a many-fermion system is shown to be exactly of the form proposed by Brueckner and Bethe, without approximation. In a variational treatment, if the trial wave function is picked containing only pair correlations, together with all possible unlinked pairs, it is described by a two-body excitation matrix 〈m1m2∣A∣p1p2〉〈{m}_{1}{m}_{2}|A|{p}_{1}{p}_{2}〉〈m1​m2​∣A∣p1​p2​〉. Variation of this matrix in the Ritz-Rayleigh principle yields a set of integral equations of the scattering type for the matrix AAA. Hole-state energies are given self-consistently in terms of the matrix AAA, but particle-state energies are Hartree-Fock energies. This may be corrected for by widely enlarging the class of terms admitted into the wave function. If the approximation is then made of omitting a class of terms, defined as cross-linked clusters in $〈\ensuremath{\psi}|H|\ensuremath{\psi}〉$, the particle-state energies are easily renormalized. Variation then leads to an infinite hierarchy of integral equations.
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.]
A formulation of the energy eigenvalue problem for a many-particle system is presented in several alternative forms and, following Brueckner and his collaborators, the energy of the system is expressed in terms of solutions to the two-body problem. This work bears considerable resemblance to Brueckner's "linked cluster" expansion. The present expansion is derived with the aid of an ordering operator and involves a sequence of "nearest neighbor" interactions. The particles tend to form "chains," the sequence of approximations involving "two-particle chains," "three-particle chains," etc. The rapidity of convergence of the method depends on the particle density and "temperature" and on the nature of the force between particles. The method lends itself readily to use in statistical mechanics. Some applications to the calculation of the equation of state of a gas are included.
The methods of quantum chemistry and solid state theory to solve the many-body problem are reviewed. We start with the definitions of reduced density matrices, their properties (contraction sum rules, spectral resolutions, cumulant expansion, NNN-representability), and their determining equations (contracted Schrödinger equations) and we summarize recent extensions and generalizations of the traditional quantum chemical methods, of the density functional theory, and of the quasi-particle theory: from finite to extended systems (incremental method), from density to density matrix (density matrix functional theory), from weak to strong correlation (dynamical mean field theory), from homogeneous (Kimball-Overhauser approach) to inhomogeneous and finite systems. Measures of the correlation strength are discussed. The cumulant two-body reduced density matrix proves to be a key quantity. Its spectral resolution contains geminals, being possibly the solutions of an approximate effective two-body equation, and the idea is sketched of how its contraction sum rule can be used for a variational treatment.
By means of a suitably chosen variational principle, Euler equations are derived which generalize the Hartree-Fock equations in such a way as to include two-particle correlations. For a system of NNN fermions these equations involve NNN single-particle functions and $\frac{1}{2}N(N\ensuremath{-}1)$ pair correlation functions. The Euler equations are optimal in the sense that a more accurate estimation of the total energy would require the introduction of three-particle correlation functions and the retention of terms nonlinear in the two-particle functions. Although intended primarily for use in the calculation of atomic and molecular electronic structure, the Euler equations are here used to determine the Coulomb correlation energy in the case of the high-density electron gas. The result obtained is shown to have the same leading logarithmic divergence with density as that found previously by Gell-Mann and Brueckner.