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Physical Review A

Many-Body Perturbation Theory for Quantum Crystals. I

Heinz Horner

Published Jun 1, 1970• 58 citations
Publisher

Abstract

The possibility of a perturbation treatment for quantum crystals is investigated. It is found that the usual form of the unperturbed Hamiltonian, being a single-particle operator, is not suitable for this situation, since it does not produce correlations necessary in a theory of quantum crystals. These correlations prevent the unperturbed ground state or low excited states from containing multiply occupied lattice sites. An unperturbed Hamiltonian is proposed which generates these correlations but is no longer a single-particle operator. The rules for a diagrammatic representation of a perturbation expansion starting from this unperturbed Hamiltonian are given. They differ from the usual rules for Goldstone diagrams. In particular, the linked-cluster theorem is not valid. Adding and subtracting pairs of mutually cancelling diagrams, in a manner similar to that in which Pauli-principle-violating diagrams are treated in the standard perturbation theory for fermions, we find new rules which, at least at low temperatures, are identical to those for spinless fermions. This result is essentially independent of the statistics of the actual lattice particles. In the case where the lattice particles are actually fermions with spin \textonehalf{}, e.g., $^{3}\mathrm{He}$, we find an expansion formally identical to the problem of spinless fermions interacting among themselves and with a set of spins \textonehalf{} localized at lattice sites.

DOI
10.1103/physreva.1.1712

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The possibility of a perturbation treatment for quantum crystals is investigated. It is found that the usual form of the unperturbed Hamiltonian, being a single-particle operator, is not suitable for this situation, since it does not produce correlations necessary in a theory of quantum crystals. These correlations prevent the unperturbed ground state or low excited states from containing multiply occupied lattice sites. An unperturbed Hamiltonian is proposed which generates these correlations but is no longer a single-particle operator. The rules for a diagrammatic representation of a perturbation expansion starting from this unperturbed Hamiltonian are given. They differ from the usual rules for Goldstone diagrams. In particular, the linked-cluster theorem is not valid. Adding and subtracting pairs of mutually cancelling diagrams, in a manner similar to that in which Pauli-principle-violating diagrams are treated in the standard perturbation theory for fermions, we find new rules which, at least at low temperatures, are identical to those for spinless fermions. This result is essentially independent of the statistics of the actual lattice particles. In the case where the lattice particles are actually fermions with spin \textonehalf{}, e.g., 3He^{3}\mathrm{He}3He, we find an expansion formally identical to the problem of spinless fermions interacting among themselves and with a set of spins \textonehalf{} localized at lattice sites.
The usual perturbation treatment of the many-body problem is modified by eliminating the two-body interaction and introducing in its place a ttt matrix. The Watson, Brueckner, and Bethe (W.B.B.) treatment of the many-body problem is shown to be a special case of the modified perturbation treatment. The modified perturbation treatment involves no assumption except that of supposing the convergence of the perturbation expansion. Thus to each order in the expansion the results must be meaningful and no unphysical "unlinked cluster" terms can appear. Within the framework of the modified perturbation treatment it is easy to interpret the concepts of the Pauli principle for intermediate states and the self-consistent choice of the comparison potential which play such an important role in the W.B.B. treatment. This work is similar to that of J. Goldstone in that we relate the W.B.B. treatment to a perturbation treatment of the many-body problem. We differ from Goldstone in that we use the usual time-independent perturbation theory instead of the time-dependent one. The time-independent approach permits a direct comparison with the W.B.B. treatment and facilitates discussion of the Pauli principle for intermediate states and of the self-consistent potential.
A new approach to the diagrammatic formulation of many-body perturbation theory for open-shell systems is presented. The formalism is based on a generalized form of the Bloch equation that also generates the Rayleigh-Schrödinger perturbation expansion for a system with several open shells. Second quantization in the particle-hole formulation is used together with Wick's theorem in order to derive graphical rules in the usual way. The linked-diagram property of the wave operator and of the effective interaction is shown by expanding the wave operator in terms of normal products of connected diagram clusters, in analogy with the exp(S) formalism of Coester and Kümmel for closed-shell systems. Self-consistent “coupled-cluster” equations are derived for the open-shell case from the generalized Bloch equation by a straightforward extension of the procedure of Čížek and Paldus. The application of such equations for investigating different properties of open-shell atoms is discussed.
A new approach to the diagrammatic formulation of many-body perturbation theory for open-shell systems is presented. The formalism is based on a generalized form of the Bloch equation that also generates the Rayleigh--Schroedinger perturbation expansion for a system with several open shells. Second quantization in the particle-hole formulation is used together with Wick's theorem in order to derive graphical rules in the usual way. The linked-diagram property of the wave operator and of the effective interaction is shown by expanding the wave operator in terms of normal products of connected diagram clusters, in analogy with the exp(S) formalism of Coester and Kuemmel for closed-shell systems. Self-consistent coupled-cluster equations are derived for the open-shell case from the generalized Bloch equation by a straightforward extension of the procedure of Cizek and Paldus. The application of such equations for investigating different properties of open-shell atoms is discussed. 56 references.
We develop a perturbation expansion in the intersite hopping around the atomic limit of the Hubbard model. It is valid for arbitrary finite temperatures and interaction strengths. Diagrammatic rules that determine the grand-canonical potential and the Green's functions are derived. They reduce the calculation of any finite-order contribution to simple algebra. This opens the way for series extrapolations from computer-aided high-finite-order evaluations. Discrepancies in earlier expansions around the atomic limit are clarified. The present expansion scheme involves only connected diagrams with unrestricted lattice sums. This allows one to perform a vertex renormalization as for the linked-cluster expansion of the Ising model. The renormalized perturbation expansion can be used to construct self-consistent approximations which are automatically exact in the atomic limit. In the limit of high lattice dimensions, only fully two-particle reducible embeddings of diagrams on the lattice contribute. The single-particle properties of the infinite-dimensional Hubbard model reduce to those of independent tight-binding fermions hopping between dressed sites.
On the basis of an exact perturbational expression for the interacting one-particle Green function GGG corresponding to bosons / fermions in terms of the bare interaction potential vvv and permanents / determinants of the non-interacting one-particle Green function G0G_0G0​, we deduce four recursive perturbation expansions for the self-energy ΣΣΣ. With WWW denoting the dynamic screened interaction potential, these perturbation expansions are identical to those of ΣΣΣ in terms of (i) self-energy diagrams and (v,G0)(v, G_0)(v,G0​), (ii) GGG-skeleton self-energy diagrams and (v,G)(v, G)(v,G), (iii) WWW-skeleton self-energy diagrams and (W,G0)(W, G_0)(W,G0​), and (iv) GGG- and WWW-skeleton self-energy diagrams and (W,G)(W,G)(W,G). For the calculation of WWW, we rely on a similar exact perturbational expression for the interacting two-particle Green function G2G_2G2​ as for GGG. From this expression, we deduce four recursive perturbation expansions for the polarization function PPP, necessary for the calculation of WWW, that are similar to those for ΣΣΣ specified above. The correlation functions considered in this paper may be corresponding to ground states, and thermal ensemble of states. For thermal ensemble of states, we consider both the imaginary-time formalism of Matsubara, and the real-time formalism of thermo-field dynamics (TFD). The latter is advantageous for the direct calculation of dynamic correlation functions. In an appendix, we apply the formalisms presented in this paper to the Hubbard Hamiltonian for spin-12\tfrac{1}{2}21​ fermions on a lattice in arbitrary ddd spatial dimensions. In two further appendices, we present methods and short programs for determining the νννth-order diagrams corresponding to the perturbation expansions of GGG in terms of (v,G0)(v,G_0)(v,G0​), and ΣΣΣ in terms of (v,G0)(v,G_0)(v,G0​) and (v,G)(v,G)(v,G) on the basis of the cycle decompositions of the elements of the symmetric group S2νS_{2ν}S2ν​.
Introducing low-energy effective Hamiltonians is usual to grasp most correlations in quantum many-body problems. For instance, such effective Hamiltonians can be treated at the mean-field level to reproduce some physical properties of interest. Employing effective Hamiltonians that contain many-body correlations renders the use of perturbative many-body techniques difficult because of the overcounting of correlations. In this work, we develop a strategy to apply an extension of the many-body perturbation theory starting from an effective interaction that contains correlations beyond the mean-field level. The goal is to re-organize the many-body calculation to avoid the overcounting of correlations originating from the introduction of correlated effective Hamiltonians in the description. For this purpose, we generalize the formulation of the Rayleigh-Schrödinger perturbation theory by including free parameters adjusted to reproduce the appropriate limits. In particular, the expansion in the bare weak-coupling regime and the strong-coupling limit serves as a valuable input to fix the value of the free parameters appearing in the resulting expression. This method avoids double counting of correlations using beyond-mean-field strategies for the description of many-body systems. The ground state energy of various systems relevant for ultracold atomic, nuclear, and condensed matter physics is reproduced qualitatively beyond the domain of validity of the standard many-body perturbation theory. Finally, our method suggests interpreting the formal results obtained as an effective field theory using the proposed reorganization of the many-body calculation. The results, like ground state energies, are improved systematically by considering higher orders in the extended many-body perturbation theory while maintaining a straightforward polynomial expansion.