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Progress of Theoretical Physics

Many Body Variation Theory. I

K. Sawada

Published Mar 1, 1969• 0 citations
Publisher

Abstract

A method to go beyond the Hartree-Fock approximation for the many-body system is developed for the N-Fermion system with two-body interaction acting on the anti-parallel spin particles. The variational energy can be shown to be related to the usual sum of random phase approximation contributions (ring diagram sum) with propagators modified by ring diagrams. Only the formal expressions for the energy were derived in this article, leaving further exploration for later publication.

DOI
10.1143/ptp.41.664

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A method to go beyond the Hartree-Fock approximation for the many-body system is developed for the N-Fermion system with two-body interaction acting on the anti-parallel spin particles. The variational energy can be shown to be related to the usual sum of random phase approximation contributions (ring diagram sum) with propagators modified by ring diagrams. Only the formal expressions for the energy were derived in this article, leaving further exploration for later publication.
In parallel with standard density-functional theory, we study the energy of the ground state of a finite many-body system as a functional of the one-particle density matrix. We show that the formulation of a variational principle that is valid beyond the Hartree-Fock limit requires that two-body correlations be included not only in the ground-state energy but also in the constraints. As an illustration, we apply a linear-response argument to derive formulas for first-order corrections to the Hartree-Fock density matrix. Further analysis suggests an approach in terms of the density matrix of an independent-particle system, which can be introduced by the application of an alternative variational principle. This approach is reminiscent of Kohn-Sham theory, but the effective external potential is not required to be local. This variational method can be implemented in a systematic fashion by means of the linked-cluster expansion. In an appendix we study a variant of the Hohenberg-Kohn theorem for nonlocal potentials.
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 present a generalization of the Hartree-Fock (HF) method incorporating two-body correlations. The correlations are introduced by means of a unitary operator eiF{e}^{\mathrm{iF}}eiF, where FFF is a Hermitian one- and two-body operator to be determined by the variational principle. Assuming that the matrix elements of FFF are small so that powers of FFF higher than the second may be neglected, a set of linear equations determining FFF is obtained. The relation between our method and methods used to treat singular interactions is discussed. The method is applied to two recently suggested models and is compared with the HF method, second-order perturbation theory, and with the random-phase approximation. It is found that our method yields very good results within the range of validity of our approximations, which seems to call forth applications to more realistic problems. Possible applications to the study of collective phenomena in nuclei are indicated.
The efficiency of the variational perturbation theory (You et al 2000 Phys. Rev. C 62 045503) formulated recently for many-particle systems is examined by calculating the ground state correlation energy of the 3D electron gas with the Coulomb interaction. The perturbation beyond a variational result can be carried out systematically by the modified Wick's theorem which defines a contraction rule about the renormalized perturbation. Utilizing the theorem, variational ring diagrams of the electron gas are summed. As a result, the correlation energy is found to be much closer to the result of the Green function Monte Carlo calculation than that of the conventional ring approximation.