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Journal of Physics A Mathematical and General

Two-component Fermi systems. I. Fluid coupled cluster theory

R. F. Bishop, W. A. Lahoz

Published Sep 11, 1987• 5 citations
Publisher

Abstract

This paper is the first of two in which the coupled cluster method (CCM) or exp(S) formalism is applied to two-component Fermi systems, the aim being to describe real metals and superconductivity. In this paper the authors concentrate on exact results and restrict ourselves to a ring approximation, applicable essentially to a high-density regime. They show that in the ground-state formalism the random phase approximation (RPA) can be formulated as a system of coupled, bilinear integral equations satisfied by functions associated with the so-called four-point functions of the system which provide a measure of the two-particle two-hole components in the true ground-state wavefunction. These equations are analysed in the dimensionless parameter formed by the ratio of the species masses and exact analytic solutions obtained. For Coulombic potentials (V 11 V 22 =V 2 12 ) they show that the exact analytic solution is unique and obtain an expression for the correlation energy. For non-Coulombic potentials (V 11 V 22 not=V 2 12 ) they indicate how to obtain a possible analytic solution. An RPA-like treatment of the one- and two-body equations in the excited-state formalism is provided for completeness.

DOI
10.1088/0305-4470/20/13/026

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This paper is the first of two in which the coupled cluster method (CCM) or exp(S) formalism is applied to two-component Fermi systems, the aim being to describe real metals and superconductivity. In this paper the authors concentrate on exact results and restrict ourselves to a ring approximation, applicable essentially to a high-density regime. They show that in the ground-state formalism the random phase approximation (RPA) can be formulated as a system of coupled, bilinear integral equations satisfied by functions associated with the so-called four-point functions of the system which provide a measure of the two-particle two-hole components in the true ground-state wavefunction. These equations are analysed in the dimensionless parameter formed by the ratio of the species masses and exact analytic solutions obtained. For Coulombic potentials (V 11 V 22 =V 2 12 ) they show that the exact analytic solution is unique and obtain an expression for the correlation energy. For non-Coulombic potentials (V 11 V 22 not=V 2 12 ) they indicate how to obtain a possible analytic solution. An RPA-like treatment of the one- and two-body equations in the excited-state formalism is provided for completeness.
In this second work in a series of papers the coupled-cluster or exp(S)\mathrm{exp}(S)exp(S) formalism is applied to the problem of ground-state correlations in the one-component Fermi plasma. The main approximation employed is the so-called SUB2 approximation for the two-body subsystem correlation operator S2{S}_{2}S2​ which provides a measure of the two-particle---two-hole component in the true ground-state wave function, and in which the coupling to larger subsystems is neglected. The SUB2 equations for Fermi systems are brought into tractable form by a "state-averaging" procedure which we develop by analogy with the comparable Bose equations, and which is shown by comparison with earlier exact results to be accurate in the metallic density regime at about the 1% level. Our final results for metallic densities include the completely integrated and self-consistent effects of the terms which by themselves generate (i) the random-phase approximation (RPA) and its associated exact long-range screening effects, (ii) the extra random-phase approximation exchange terms necessary to keep the RPA explicitly antisymmetric, (iii) the self-consistent particle-particle ladders (LAD) that describe two-particle scattering within the many-body medium and which describe the exact short-range behavior, (iv) a class of particle-hole ladder terms, and (v) the self-consistent hole-potential terms. Particular attention is paid to the important effects caused by the interference at intermediate separations of the long-range RPA and the short-range LAD effects. By comparison with recent and essentially exact stochastic simulations of the many-body Schr\"odinger equation, our results are seen to be accurate to about 1% for metallic densities, and hence to provide what is probably the currently best microscopic description available for this system. We show also that even in the low-density limit the SUB2 approximation provides a good "translationally-invariant-solid" description of both charged Fermi and Bose systems in this exact Wigner crystal regime.
The coupled-cluster or exp(S)\mathrm{exp}(S)exp(S) formalism is applied to the problem of correlations in a many-electron system. In this first work in a series of papers we concentrate on exact results and restrict ourselves to various ring approximations applicable essentially to the high-density regime. It is shown that the well-known random-phase approximation (RPA) can be formulated as a nonlinear three-dimensional integral equation for the four-point function S2{S}_{2}S2​ which provides a measure of the two-particle---hole pair component in the true ground-state wave function. Exact analytic solutions are presented for both S2{S}_{2}S2​ and the three-point particle-hole vertex function in the RPA, and their properties are discussed. The Tamm-Dancoff approximation to the ring summation is also formulated, and the analagous exact solutions are presented for the first time. It is demonstrated that both solutions are unique, and a comparison of the two approximations is presented in terms of the correlation energy.
The coupled cluster method (CCM) is one of the most powerful and most successful fully microscopic, ab initio formulations available for quantum N-body theory, with N finite or infinite. It has probably been applied to more systems in quantum chemistry, nuclear, condensed matter and other areas of physics, and quantum field theory than any other competing method. In nearly all such cases the numerical results are either the best or among the best available. The CCM can deal with ground- and excited-state energies of closed- and open-shell systems, density matrices and hence other properties, sum rules, and the sub-sum-rules that follow from imbedding linear response theory within it. Extensions exist to deal with systems at nonzero temperature and out of equilibrium. At the formal level it provides an exact mapping of the quantum-mechanical problem onto a classical Hamiltonian phase space where the multiconfigurational canonical classical coordinates have specific cluster and locality properties. In this way it can provide exact hierarchical generalizations of mean-field theory and the random phase approximation. We discuss here both the formalism itself and a selection of its applications.
We establish a formal connection between the particle-particle (pp) random phase approximation (RPA) and the ladder channel of the coupled cluster doubles (CCD) equations. The relationship between RPA and CCD is best understood within a Bogoliubov quasiparticle (qp) RPA formalism. This work is a follow-up to our previous formal proof on the connection between particle-hole (ph) RPA and ring-CCD. Whereas RPA is a quasibosonic approximation, CC theory is a "correct bosonization" in the sense that the wavefunction and Hilbert space are exactly fermionic, yet the amplitude equations can be interpreted as adding different quasibosonic RPA channels together. Coupled cluster theory achieves this goal by interacting the ph (ring) and pp (ladder) diagrams via a third channel that we here call "crossed-ring" whose presence allows for full fermionic antisymmetry. Additionally, coupled cluster incorporates what we call "mosaic" terms which can be absorbed into defining a new effective one-body Hamiltonian. The inclusion of these mosaic terms seems to be quite important. The pp-RPA and qp-RPA equations are textbook material in nuclear structure physics but are largely unknown in quantum chemistry, where particle number fluctuations and Bogoliubov determinants are rarely used. We believe that the ideas and connections discussed in this paper may help design improved ways of incorporating RPA correlation into density functionals based on a CC perspective.
A method is proposed to improve the treatment of the ground-state correlations in a finite Fermi system compared with the standard random phase approximation (RPA) or earlier suggested renormalized RPA. The correlations lead to nonzero quasiparticle occupancies in the ground state. The method employs modified quasiparticles obtained by a canonical transformation of usual quasiparticles explicitly involving the quasiparticle occupation numbers. A set of equations is derived, which allows one to determine these occupation numbers along with the RPA modes. The formalism is illustrated with the Lipkin-Meshkov-Glick model, and a model for superconducting pairing at a finite temperature. With the new approach, the ground-state correlations are significantly reduced, the energy of the first excited state becomes closer to the exact solution around the region where the RPA collapses, and the superconducting gap monotonously decreases instead of the sharp phase transition. We discuss the effective equivalence of the interaction effects and variation of temperature for the ground-state correlations.
We develop a procedure recently proposed for the treatment of correlations in finite Fermi systems in a more consistent way than the random phase approximation (RPA). The one-body density matrix in the correlated ground state is now no more assumed to be diagonal in the Hartree-Fock basis. An expression is rather provided where this quantity is expressed in terms of the X and Y amplitudes of the particle-hole phonon operators. A set of RPA-like equations depending only on the one-body density matrix is then constructed by means of the method of linearized equations of motion and solved via an iterative procedure. The procedure is employed to calculate spectra and strength distributions of several neutral and charged Na and Li metal clusters within the jellium approximation. Improvements are observed with respect to standard RPA calculations.