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Reviews of Modern Physics

Approximate Methods in the Quantum Theory of Many-Fermion Systems

ROBERT K. NESBET

Published Jan 1, 1961• 127 citations
Publisher

Abstract

The Hartree-Fock approximation for many-fermion systems is considered from two points of view, the solution of many-particle Schrodinger equation and the superposition of wave amplitudes. The integro-differential equations satisfied by Hartree-Fock orbitals are derived. Collective motion or particle correlation effects are discussed in connection with the unrestricted Hartree- Fock method. The relation between various generalizations of the method is discussed. (D.L.C.)

DOI
10.1103/revmodphys.33.28

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Physical Review•Nov 1, 1963•121 citations
The Hartree-Fock approximation for many-fermion systems is considered from two points of view, the solution of many-particle Schrodinger equation and the superposition of wave amplitudes. The integro-differential equations satisfied by Hartree-Fock orbitals are derived. Collective motion or particle correlation effects are discussed in connection with the unrestricted Hartree- Fock method. The relation between various generalizations of the method is discussed. (D.L.C.)
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.
The method of superposition of configurations, which provides a general solution of the quantum-mechanical many-particle problem (for fermions), is reformulated so that equations may be compared with those used in the Brueckner theory. Important differences occur in application to finite or nonuniform systems for which the Hartree-Fock or Brueckner self-consistent orbitals are not plane waves. In such cases nonvanishing single-particle matrix elements occur which cannot be described by the Brueckner formalism based on a two-particle operator. Equations for an effective two-particle operator, equivalent to the variational equations of the method of superposition of configurations, are derived for a basis of Hartree-Fock orbitals. At the expense of making the orbital basis dependent upon the effective two-particle operator, the orbital basis can be determined by a condition which is essentially that of the Brueckner method. This condition removes a class of matrix elements which do not necessarily vanish in the Hartree-Fock basis although they would be neglected to second order in a perturbation calculation starting from the Hartree-Fock wave function. The equations for the effective two-particle operator are formally the same in both cases but lead to different operators because of the different choice of basis. In neither case can the equations be written in terms of products of such operators, a formalism assumed in the Brueckner theory. It is shown that the Brueckner condition is not equivalent to the condition which would determine the best possible orbital basis for the form of wave function implied by the use of an effective operator dependent on two particles only. The argument of the present paper is limited to systems with a finite number of particles, since the variational principle used here is not applicable without modification to systems with an infinite number of particles.
The Hartree-Fock (HF) approximation is generalized to the study of n -particle states, taking correlation effects in interacting quantum-mechanical many-particle systems systematically into account. The case of n = 2 is developed explicitly. It is shown that the form of the HF equations remains essentially the same as in the usual formulation, but with appropriate interpretations of various parameters in terms of n -particle, rather than single-particle, states. We show results of calculations for model systems that illustrate the power of the method when compared to ordinary versions of the HF treatment.
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 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.