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Physical Review C

Density fluctuations in infinite Fermi systems

W. D. Heiss, Richard H. Lemmer

Published Oct 1, 1982• 6 citations
Publisher

Abstract

Within the framework of many-body theory, a generalized Hartree-Fock equation is derived assuming a periodic density fluctuation. In a one-dimensional model, self-consistent solutions are calculated. A band structure of the single-particle spectrum and several minima of the total energy appear as novel features.NUCLEAR MATTER Static density fluctuations, generalized Hartree-Fock method.

DOI
10.1103/physrevc.26.1781

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Physical Review C•May 1, 1989•3 citations
Within the framework of many-body theory, a generalized Hartree-Fock equation is derived assuming a periodic density fluctuation. In a one-dimensional model, self-consistent solutions are calculated. A band structure of the single-particle spectrum and several minima of the total energy appear as novel features.NUCLEAR MATTER Static density fluctuations, generalized Hartree-Fock method.
The Hartree-Fock theory for many fermions with plane-wave orbitals but with abnormal occupation is studied. A one-dimensional problem with an interparticle interaction of finite range which saturates the NNN body system at a fixed density and finite binding energy is solved explicitly. A direct variation of the resulting Hartree-Fock energy with respect to the additional variational parameters introduced is carried out numerically and results reminiscent of a gas-to-liquid phase transition are found.NUCLEAR STRUCTURE plane-wave Hartree-Fock; model calculation; nuclear matter.
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.
Two infinite families of two-parameter generalized Overhauser orbitals are introduced and shown to satisfy explicitly, for occupied states, the self-consistent Hartree-Fock equations in the thermodynamic limit. For an attractive $\ensuremath{\delta}$ interaction, they give lower Hartree-Fock energy than the usual plane-wave solutions, even for relatively weak coupling and/or low density. The limiting members (possessing an infinite number of harmonics) of both families appear to tend to a "classical static lattice" state, via a second-order transition for one family and via first order for the other. The related density profiles and energy expressions are calculated as functions of the two new parameters. A direct variation with respect to these parameters was done numerically and results are presented graphically.
The self consistent version of the density functional theory is presented, which allows to calculate the ground state and dynamic properties of finite multi-electron systems. An exact functional equation for the effective interaction, from which one can construct the action functional, density functional, the response functions, and excitation spectra of the considered systems, is outlined. In the context of the density functional theory we consider the single particle excitation spectra of electron systems and relate the single particle spectrum to the eigenvalues of the corresponding Kohn-Sham equations. We find that the single particle spectrum coincides neither with the eigenvalues of the Kohn-Sham equations nor with those of the Hartree-Fock equations.
Equations for explicit Hartree states of energy lower than that of conventional ground states for noninteracting Fermi gases are given for Fermi gases with attractive interactions. One-dimensional and three-dimensional cases are treated. Large static density waves are shown to exist in such Fermi gases, and the binding energy is derived therefrom. If the density waves are used with the variational theorem, their contribution to the binding energy is greater, and it is concluded that density waves are of great importance in nuclear matter. In the limit of weak attractive interactions, the Fermi surface will become a manyfaced polyhedron, each pair of opposite faces arising from a density wave. (D.L.C.)
A method for choosing and deriving a suitable single-particle potential for many-body calculations at finite temperature is suggested. With this potential one can readily determine the self-consistent correlated chemical potential and consequently the resulting equations of state rigorously satisfy a number of basic thermodynamic relations. Application of our method to a Brueckner-Hartree-Fock nuclear matter calculation yields results in remarkably good agreement with the Hugenholtz--Van Hove theorem.