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Physical Review A

Connection between Green’s functions and effective Hamiltonians: Particle-particle propagator

A. Tarantelli, L. S. Cederbaum

Published Feb 1, 1989• 43 citations
Publisher

Abstract

A purely algebraic approach to Green's functions is presented. The new formulation allows the determination of a closed-form equation for Green's functions which depends only on the ground state of the system. By a straightforward perturbation expansion of this state an interesting approximation scheme is obtained which is nonperturbative in the final states (e.g., excited or ionic states). This method, which can be used for various propagators, is explicitly applied to the particle-particle propagator carrying out the scheme up to third order. The approach is discussed in detail and briefly compared with the well-established algebraic diagrammatic construction approximation scheme.

DOI
10.1103/physreva.39.1639

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The Journal of Chemical Physics•May 15, 1989•26 citations
A purely algebraic approach to Green's functions is presented. The new formulation allows the determination of a closed-form equation for Green's functions which depends only on the ground state of the system. By a straightforward perturbation expansion of this state an interesting approximation scheme is obtained which is nonperturbative in the final states (e.g., excited or ionic states). This method, which can be used for various propagators, is explicitly applied to the particle-particle propagator carrying out the scheme up to third order. The approach is discussed in detail and briefly compared with the well-established algebraic diagrammatic construction approximation scheme.
The algebraic diagrammatic construction scheme at nth order includes all Feynman diagrams up to nth order and a partial summation of diagrams arising from the latter to infinite order. In the present work this scheme is carried out for the first time at third order for the particle-particle propagator. Because of the many diagrams involved in third order the approach requires a very careful analysis of terms which describe the corresponding perturbation expansion of the propagator. The relevant technical details of the analysis are presented.
A new type of ``intermediate'' state, \ensuremath{\Vert}\ensuremath{\Psi}${\mathrm{\ifmmode \tilde{}\else \~{}\fi{}}}_{\mathit{J}}$〉, is introduced in the representation of many-body propagators and related resolvent matrix elements. A simple algebraic procedure is presented for constructing the unitary transformation matrix Q that relates the intermediate states and the exact energy eigenstates, \ensuremath{\Vert}${\mathrm{\ensuremath{\Psi}}}_{\mathit{n}}$〉, of the interacting system. Here the starting point is the matrix X of generalized spectroscopic amplitudes 〈${\mathrm{\ensuremath{\Psi}}}_{\mathit{n}}$\ensuremath{\Vert}C${\mathrm{^}}_{\mathit{J}}$\ensuremath{\Vert}${\mathrm{\ensuremath{\Psi}}}_{0}^{\mathit{N}}$〉, where C${\mathrm{^}}_{\mathit{J}}$ denotes a physical excitation operator and \ensuremath{\Vert}${\mathrm{\ensuremath{\Psi}}}_{0}^{\mathit{N}}$〉 is the N-electron ground state. A block QR decomposition [G. H. Golub and C. F. von Loan, MatrixB Computations (Johns Hopkins University, Baltimore, 1989)] of X according to the equation X=Q F allows one to determine explicit expressions for the subblocks of Q and the intermediate propagator representations constituted by a nondiagonal effective interaction matrix C and an effective spectroscopic matrix f. These effective quantities f and C are formulated entirely in terms of ground-state density-matrix elements and related energy expectation values. The relevance of the intermediate representations as a means for deriving computational schemes is based on the regularity and compactness of the perturbation expansions for the effective matrices f and C. These basic properties also establish that the intermediate representations are closed-form versions of the algebraic-diagrammatic construction approximation schemes derived previously as a reformulation of the original diagrammatic propagator perturbation series. The intermediate representations represent a link between algebraic and diagrammatic approaches in the field of propagator methods and are expected to be useful also in the development of nonperturbative approximations.
We extend the self-consistent Green's functions formalism to take into account three-body interactions. We analyze the perturbative expansion in terms of Feynman diagrams and define effective one- and two-body interactions, which allows for a substantial reduction of the number of diagrams. The procedure can be taken as a generalization of the normal ordering of the Hamiltonian to fully correlated density matrices. We give examples up to third order in perturbation theory. To define nonperturbative approximations, we extend the equation-of-motion method in the presence of three-body interactions. We propose schemes that can provide nonperturbative resummation of three-body interactions. We also discuss two different extensions of the Koltun sum rule to compute the ground state of a many-body system.
A new approach to the one-particle Green's functions G\mathit{G}G for finite electronic systems is presented. This approach is based on the diagrammatic perturbation expansions of the Green's function and of the dynamic self-energy part M\mathit{M}M related to G\mathit{G}G via the Dyson equation. The exact summation of the latter expansion is reformulated in terms of a simple algebraic form referred to as algebraic diagrammatic construction (ADC). The ADC defines in a systematical way a set of approximation schemes (nthn\mathrm{th}nth-order ADC schemes) that represent infinite partial summations for M\mathit{M}M and (via the Dyson equation) for G\mathit{G}G being complete through nthn\mathrm{th}nth order of perturbation theory. The corresponding mathematical procedures are essentially Hermitian eigenvalue problems in restricted configuration spaces of unperturbed ionic configurations. Explicit equations for the second-, third-, and fourth-order ADC schemes are derived and analyzed. While the second- and third-order schemes can be viewed as systematic rederivations of previous approximation schemes, the fourth-order ADC scheme represents a complete fourth-order approximation for the self-energy and the one-particle Green's function which was hitherto not available.
The theory of Green's functions is briefly reviewed. It is discussed which properties of a quantum system and which physical processes can be described by Green's functions. A general approximation scheme to evaluate Green's functions and propagators is presented. Particular attention is paid to the one-particle Green's function and to the particle–particle propagator which is a relevant component of the two-particle Green's function. Several illustrative applications are presented and related to experiment.
A new time-independent theory of Green’s functions is presented, which is based on a Fock space Liouvillean and its resolvent. Unlike current time-independent approaches in this formalism there is no need to introduce a complete operator manifold like that of Manne and Dalgaard for inner projection, nor for invoking a ‘‘killer condition.’’ A perturbative construction of the Green’s functions involves a perturbation expansion of both the resolvent of the Liouvillean and of the wave function. The approach is very general and is by no means limited to a closed-shell reference function. For functions of the latter type a very compact approach is possible in a particle–hole formalism, which automatically leads to the Feynman–Dyson series. An essential point in its derivation is that the perturbation expansion of the resolvent and of the wave function lead to diagrams with the same topology but with different energy denominators but that such diagrams can be added up to a single one, which may contain both ‘‘Rayleigh–Schrödinger’’ and ‘‘Brillouin–Wigner’’ denominators. It is shown that a consistent theory can be based on ‘‘principal-value’’ Green’s functions. The one-particle Green’s function is treated in some detail, the polarization propagator is only briefly discussed.