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Physical Review

Generalized Hartree-Fock Approximation for the Calculation of Collective States of a Finite Many-Particle System

Arthur K. Kerman, Abraham Klein

Published Nov 1, 1963• 121 citations
Publisher

Abstract

A finite many-particle system can have collective states for which the off-diagonal matrix elements of certain one-particle operators are of the same order of magnitude as the diagonal elements. In such cases it is suggested that the random-phase approximation is in need of generalization. Examples are the uniform translational motion of any system and the rotational motion of deformed nuclei. The generalization is suggested after a review and critical analysis of the Hartree-Fock approximation. The model single-particle wave functions of the latter are replaced by wave functions in a space labeled both by the particle variables and by the quantum numbers of the collective motion. These generalized amplitudes are defined field-theoretically, and a self-consistent scheme for their calculation is obtained from the equations of motion. In addition to the self-consistent potential defined in the enlarged space, the energies of the excited states also turn out to be given by a natural self-consistency requirement. The new calculational scheme is first applied to a systematic restudy of the random-phase approximation where the self-consistency requirement on the energies has previously been overlooked. As a first characteristic application we obtain without "pushing" the total mass of a system in uniform translation, and a reinterpretation of the Hartree-Fock average field.

DOI
10.1103/physrev.132.1326

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A finite many-particle system can have collective states for which the off-diagonal matrix elements of certain one-particle operators are of the same order of magnitude as the diagonal elements. In such cases it is suggested that the random-phase approximation is in need of generalization. Examples are the uniform translational motion of any system and the rotational motion of deformed nuclei. The generalization is suggested after a review and critical analysis of the Hartree-Fock approximation. The model single-particle wave functions of the latter are replaced by wave functions in a space labeled both by the particle variables and by the quantum numbers of the collective motion. These generalized amplitudes are defined field-theoretically, and a self-consistent scheme for their calculation is obtained from the equations of motion. In addition to the self-consistent potential defined in the enlarged space, the energies of the excited states also turn out to be given by a natural self-consistency requirement. The new calculational scheme is first applied to a systematic restudy of the random-phase approximation where the self-consistency requirement on the energies has previously been overlooked. As a first characteristic application we obtain without "pushing" the total mass of a system in uniform translation, and a reinterpretation of the Hartree-Fock average field.
We present a method for the treatment of correlations in finite Fermi systems in a more consistent way than the random phase approximation (RPA). The main differences with respect to previous approaches are underlined and discussed. In particular, no use of renormalized operators is made. By means of the method of linearization of equations of motion, we derive a set of RPA-like equations depending only on the one-body density matrix. The latter is no more assumed to be diagonal and it is expressed in terms of the XXX and YYY amplitudes of the particle-hole phonon operators. This set of nonlinear equations is solved via an iterative procedure, which allows us to calculate the energies and the wave functions of the excited states. After presenting our approach in its general formulation, we test its quality by using metal clusters as a good test laboratory for a generic many-body system. Comparison to RPA shows significant improvements. We discuss also how the present approach can be further extended beyond the particle-hole configuration space, getting an approximation scheme in which energy weighted sum rules are exactly preserved, thus solving a problem common to all extension of RPA proposed until now. The implementation of such approach will be afforded in a future work.
This is the second of a series of papers aimed at exploiting a generalized self-consistent approach to the study of collective excited states in finite many-particle systems. It contains: (i) A restatement of the equations of the method with further discussion of the basic approximations involved; (ii) a study, through the medium of the exactly soluble problem of uniform translational motion, of the inherent limitations in accuracy of the method when applied to the "strong-coupling" limit for which it was designed. A mode of approximation which can be made self-consistent is indicated. (iii) This approximation is applied to the problem of rotational motion in a plane. In the further limit in which one assumes the spectrum of the rigid rotator, one regains the results of the self-consistent cranking model. In contrast to previous work, the possibility of removing this limitation is indicated, but remains to be carried through.
In this article, we revisit the question of the validity of Hartree-Fock and random-phase approximations. We show that there is a connection between the two and while the RPA as it is known in much of the physics literature is of limited validity, there is a generalised sense in which the random phase approximation is of much wider applicability including to systems that do not possess Fermi surfaces. The main conclusion is that the Hartree-Fock approximation is a mean-field idea applied to the density operator, and the random-phase approximation is a mean-field idea applied to the number operator. The generalised RPA is used to compute single-particle properties such as momentum distribution and spectral functions. It is found that we have to go beyond the generalised RPA and include fluctuations in the momentum distribution in order to recover a nonzero imaginary part of the one-particle self energy, which is also explicitly computed, all this in any number of spatial dimensions and no bosonization is needed.
A system of NNN antisymmetric particles, moving under the influence of a fixed potential and their mutual many-particle interactions, is investigated in the ordinary Hartree-Fock scheme, having the total wave function approximated by a single Slater determinant. It is shown that all the density matrices of various orders, the wave function, and the entire physical situation depends only on a fundamental invariant $\ensuremath{\rho}({x}_{1}, {x}_{2})$, which is identical with the first-order density matrix. The Hartree-Fock equations are expressed in terms of this quantity.The Hartree-Fock equations are also solved by expanding the eigenfunctions in a given complete set, and applications to the MO-LCAO theory of the electronic structure of molecules, and crystals are given. It is shown that, in this scheme, the entire physical situation depends on a charge- and bond-order matrix $R(\ensuremath{\nu}\ensuremath{\mu})$ with respect to the ordinary atomic spin-orbitals involved. The Hartree-Fock equations for this matrix are investigated.Finally, the ionized and excited states are investigated, and it is shown that the Hartree-Fock scheme has a high degree of physical visuality also in case of many-particle interactions. The excitation energy of the system is the difference (${{\ensuremath{\omega}}_{j}}^{\ensuremath{'}}\ensuremath{-}{\ensuremath{\omega}}_{i}$) between two "spin-orbital energies," being eigenvalues to the effective Hamiltonians associated with the two states under consideration.
A systematic method of handling a system composed of a number of particles and an intermediary Bose field has been developed. The main idea consists in linearizing the interaction by taking certain average values so that it may be amalgamated to the free Hamiltonian. Only the remaining fluctuational interaction is treated by perturbation theory. The effect of the averaged interaction appears in the form of two generalized Hartree fields associated with the particle and the Bose quantum, respectively. The self-consistent equations for these Hartree fields are derived from an analysis of the SSS matrix, keeping close analogy to the renormalization procedure in quantum electrodynamics. The formalism includes such approximations as the Bohm-Pines, Hartree-Fock, and Thomas-Fermi theories as special cases. General criteria about the validity and plausibility of the picture involved in the present formulation are discussed from various points of view.
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.