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Physical Review A

Approximate Euler-Lagrange Equations for the Ground-State Electron Gas

M. A. Pokrant, F. A. Stevens

Published May 1, 1973• 17 citations
Publisher

Abstract

The ground-state wave function for a quantum electron gas is approximated by $\ensuremath{\psi}=\ensuremath{\Phi}D$, where $D$ is the ground-state ideal-gas wave function and $\ensuremath{\Phi}=\mathrm{exp}[\ensuremath{-}(\frac{1}{2})\ensuremath{\Sigma}{i<j}^{}u({r}_{\mathrm{ij}})]$. Three-body correlation functions in the energy are approximated so that the energy is a functional of only pair-correlation functions. The variational principle is applied by utilizing the functional derivative of the pair-correlation function with respect to $u(r)$. The three- and four-body correlation functions in the functional derivative are approximated in a consistent manner. Use of the Kirkwood superposition approximation for the many-body correlation functions in the functional derivative gives unphysical results. A new approximation to the functional derivative is obtained by using the convolution approximation for the many-body terms. This gives a reasonable result for the asymptotic form of the wave function. The hypernetted-chain functional derivative combined with the convolution approximation for the energy gives the same asymptotic form. When the random-phase approximation to the energy is used with the Gaskell-Broyles-Sahlin-Carley functional derivative, the equation may be solved analytically, giving the same result obtained by Gaskell. The asymptotic form is the same as the two previous methods, namely, $u\ensuremath{\sim}(\frac{e}{\ensuremath{\hbar}})\frac{{(\frac{m}{\ensuremath{\pi}\ensuremath{\rho}})}^{\frac{1}{2}}}{r}$.

DOI
10.1103/physreva.7.1630

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We develop a general variational theory for inhomogeneous Fermi systems such as the electron gas in a metal surface, the surface of liquid 3He^{3}\mathrm{He}3He, or simple models of heavy nuclei. The ground-state wave function is expressed in terms of two-body correlations, a one-body attenuation factor, and a model-system Slater determinant. Massive partial summations of cluster expansions are performed by means of Born-Green-Yvon and hypernetted-chain techniques. An optimal single-particle basis is generated by a generalized Hartree-Fock equation in which the two-body correlations screen the bare interparticle interaction. The optimization of the pair correlations leads to a state-averaged random-phase-approximation equation and a strictly microscopic determination of the particle-hole interaction.
In a previous paper a trial wave function of the form ψ = D II i<i f ( x ij ) was used variationally to calculate the ground-state energy of an interacting electron gas, D being a determinant of plane waves and f ( x ij ) a correlation function. In this work attention is focused on the nature of the wave function; in particular, the correlation function f ( x ij ) and the pair distribution function are calculated and numerical results are presented for two widely different densities. In the course of this work, further light is thrown on the approximations made in the earlier energy calculations. Finally, the use of a wave function of the type ψ = II i<j f ( x ij ) in the calculation of the ground-state energy of a system of charged bosons is discussed and the exact high-density result of Foldy obtained.
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We study the accuracy of analytical wave-function-based many-body methods derived by energy minimization of a Jastrow-Feenberg ansatz for electrons (the ``Fermi hypernetted chain/Euler Lagrange'' approach). Approximations to avoid the complexity of the fermion problem are chosen to parallel successful boson theories and to be computationally efficient. For the three-dimensional homogeneous electron gas, we calculate the correlation energy, the pair distribution function, and the static structure function in comparison with simulation results. We also present a variant of theory which is interpreted as an approximate, self-consistent sum of ladder and ring diagrams of perturbation theory. The theory performs particularly well in the highly dilute density regime.
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