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Journal of Mathematical Physics

Theory of ground state correlations of closed shell nuclei: A density-matrix formulation

Franz R. Krejs, Abraham Klein

Published Sep 1, 1973• 13 citations
Publisher

Abstract

A general theory of long range correlations in the ground state of a closed shell nucleus is outlined, using a number of ideas introduced or adumbrated, but not always successfully developed, in previous work of the authors and others. These include the following: (i) Any operator can be formally expressed as a series in particle-hole (p-h) excitation and destruction operators which should converge rapidly for a suitable choice of single-particle basis at the closed shells. By means of these relations and with the help of sum rules all observables can be computed without the explicit use of wave functions. (ii) For a fixed choice of single-particle basis, the ground state energy can be computed from a variational principle in which in lowest nontrivial approximation, in consequence of (i), the parameters are amplitudes of the same type as occur in the random phase approximation (RPA). The precise relation to RPA is fully detailed. (iii) The single particle basis chosen is the natural orbital basis of Lowdin, which presents itself as the obvious choice both for formulation of the dynamics and for the algorithm of solution. (iv) Though the theory deals with pairs of fermion operators, particular attention is paid that all Pauli principle restrictions are satisfied. (v) It is verified that in the perturbation limit, known results are reproduced. The method is generally applicable to any system for which the correlations can be viewed as particle-hole excitations with respect to a reference Slater determinant.

DOI
10.1063/1.1666456

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A general theory of long range correlations in the ground state of a closed shell nucleus is outlined, using a number of ideas introduced or adumbrated, but not always successfully developed, in previous work of the authors and others. These include the following: (i) Any operator can be formally expressed as a series in particle-hole (p-h) excitation and destruction operators which should converge rapidly for a suitable choice of single-particle basis at the closed shells. By means of these relations and with the help of sum rules all observables can be computed without the explicit use of wave functions. (ii) For a fixed choice of single-particle basis, the ground state energy can be computed from a variational principle in which in lowest nontrivial approximation, in consequence of (i), the parameters are amplitudes of the same type as occur in the random phase approximation (RPA). The precise relation to RPA is fully detailed. (iii) The single particle basis chosen is the natural orbital basis of Lowdin, which presents itself as the obvious choice both for formulation of the dynamics and for the algorithm of solution. (iv) Though the theory deals with pairs of fermion operators, particular attention is paid that all Pauli principle restrictions are satisfied. (v) It is verified that in the perturbation limit, known results are reproduced. The method is generally applicable to any system for which the correlations can be viewed as particle-hole excitations with respect to a reference Slater determinant.
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 ground-state wave function and energy of a finite system of interacting fermions are expanded in terms of multiple-particle excitations on an uncorrelated zero-order state. The resulting set of coupled equations constitutes a systematic variational generalization of Hartree-Fock theory. Comparison is made with many-body perturbation theory and it is shown that to any order the theory incorporates an infinite number of perturbation theory terms. Solutions of the equations for ground-state atomic systems are discussed and related to previous work using many-body perturbation theory. It is shown that the sums of perturbation terms necessary for convergence are automatically included in the equations for two-particle excitations. Application of the equations to open-shell atoms is described.
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.
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We reconsider the long-standing problem that the ground-state correlations predicted by the standard quasiboson (random phase) approximation are too large by a factor of two in the limit of weak residual interaction, and are thus inconsistent with the Pauli exclusion principle. We solve this problem by noting that for the derivation of the equations of the random phase approximation (RPA), which determine a set of matrix elements and excitation energies, it is unnecessary to assume that the ground state is the vacuum of a set of boson excitations, whereas in the faculty calculation of the ground-state correlation energy, this assumption is made. For the study of excitation energies and the restoration of symmetries broken by an initial mean-field solution, we apply a symmetry-preserving form of the equations of motion for fermion particle-hole excitation operators rather than for bosons. We illustrate this for the case of translations. We then describe a separate calculation of the ground-state energy that is consistent with the Pauli principle, but can nevertheless be evaluated in terms of the solutions of the RPA equations of motion. In contrast to some earlier work, we treat direct and exchange terms on an equal footing throughout.