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Physical Review A

Nonuniqueness in the energy spectra of anharmonic oscillators using the coupled-cluster method

R. F. Bishop, M. C. Boscá, M. F. Flynn

Published Oct 1, 1989• 28 citations
Publisher

Abstract

The coupled-cluster method (CCM) of quantum many-body theory has been widely and very successfully applied to a broad spectrum of condensed-matter systems. At a given level of approximation in a hierarchy of truncations which are necessary to implement the method in practice, the many-body Schr\"odinger equation is decomposed into a finite set of coupled nonlinear equations for the various amplitudes that otherwise exactly describe the correlated clusters or subsystems within the interacting many-body medium. The properties of the multiple solutions to these equations and their implications for the method itself are the primary concern here. We perform a detailed investigation for the simple but illustrative one-body problem of a quartic anharmonic oscillator, which provides a very stringent test of the convergence properties of any method rooted in perturbation theory. The problem is treated as a model field theory in 0+1 dimensions in order to illuminate general properties of the CCM. The various supercoherent states generated by the CCM at other than the lowest levels of truncation are unnormalizable but yield finite and well-defined estimates for quantities of physical interest. Their possible use as multiphoton generalizations of the two-photon squeezed coherent states is pointed out.

DOI
10.1103/physreva.40.3484

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The coupled-cluster method (CCM) of quantum many-body theory has been widely and very successfully applied to a broad spectrum of condensed-matter systems. At a given level of approximation in a hierarchy of truncations which are necessary to implement the method in practice, the many-body Schr"odinger equation is decomposed into a finite set of coupled nonlinear equations for the various amplitudes that otherwise exactly describe the correlated clusters or subsystems within the interacting many-body medium. The properties of the multiple solutions to these equations and their implications for the method itself are the primary concern here. We perform a detailed investigation for the simple but illustrative one-body problem of a quartic anharmonic oscillator, which provides a very stringent test of the convergence properties of any method rooted in perturbation theory. The problem is treated as a model field theory in 0+1 dimensions in order to illuminate general properties of the CCM. The various supercoherent states generated by the CCM at other than the lowest levels of truncation are unnormalizable but yield finite and well-defined estimates for quantities of physical interest. Their possible use as multiphoton generalizations of the two-photon squeezed coherent states is pointed out.
Using the general anharmonic oscillator as a case study, we examine the coupled-cluster method (CCM) in some detail. Emphasis is specially placed on the accuracy of the standard ground-state energy calculation and the excitation spectrum as derived via the Emrich ansatz. We are particularly interested in problems that can arise from large differences between the exact wave function and its model counterpart that forms the starting point of the CCM. To this end we begin with a variational Hartree approximation applied to three particular anharmonic-oscillator Hamiltonians that contain, respectively, pure quartic, equally weighted cubic and quartic, and double-well perturbations. These are chosen to provide increasingly stringent tests for the CCM in the above sense. Considerable attention is paid to the variational description of the double-well case, where the various possible solutions to the Hartree equations are considered and a further calculation on the energy-level splitting is performed. The CCM is then used to improve systematically upon our chosen starting point and is shown, particularly for the ground state, both to produce extremely accurate results and to be rather resilient to even gross deficiencies in the starting wave function. The main problem is the double-well system, where the CCM shows its lack of intrinsic inbuilt tunneling mechanisms via the absence of level splitting. Even here the CCM still produces very accurate average energies for very deep wells. While clearly needing some modification in such extreme cases, the CCM is shown to be quite adaptable and robust with regard to inaccurate starting wave functions.
Recent applications of the coupled-cluster method to the (${\ensuremath{\varphi}}^{4}$)2{)}_{2})2​ quantum field theory showed the necessity of a detailed analysis of its convergence behavior. The anharmonic oscillator has always served as a good test case for different approximation schemes. We treat the model both in the maximum-overlap condition and in the Hartree approximation. The ground-state energy is reproduced very well for all values of the coupling strength and already for a low-order truncation scheme. The expansion in correlation amplitudes can be carried out in extremely high order and shows a divergent tendency of the amplitudes. Introducing temperature dependence allows us to select the stable ground state out of a variety of solutions of the hierarchy of equations.
The coupled cluster method (CCM) is one of the most powerful and most successful fully microscopic, ab initio formulations available for quantum N-body theory, with N finite or infinite. It has probably been applied to more systems in quantum chemistry, nuclear, condensed matter and other areas of physics, and quantum field theory than any other competing method. In nearly all such cases the numerical results are either the best or among the best available. The CCM can deal with ground- and excited-state energies of closed- and open-shell systems, density matrices and hence other properties, sum rules, and the sub-sum-rules that follow from imbedding linear response theory within it. Extensions exist to deal with systems at nonzero temperature and out of equilibrium. At the formal level it provides an exact mapping of the quantum-mechanical problem onto a classical Hamiltonian phase space where the multiconfigurational canonical classical coordinates have specific cluster and locality properties. In this way it can provide exact hierarchical generalizations of mean-field theory and the random phase approximation. We discuss here both the formalism itself and a selection of its applications.
The widely used coupled cluster method (CCM) in quantum many-body theory has recently provided very accurate descriptions of a large number of extended systems. Although its earlier applications to closed-shell and neighboring finite nuclei were also very successful, they have been shrouded in algebraic and technical complexity. Furthermore, they are difficult to compare with more traditional calculations of generalized shell-model theory since, at least at the important level of two-body correlations, they have been largely implemented in relative-coordinate space rather than the more usual oscillator configuration space. The CCM is reviewed here in the precise context of applications to simple finite systems. Special attention is paid to formulate it in such a way that comparison may be made with generalized shell-model or configuration-interaction (CI) theories. Particular regard is paid to an exact incorporation of translational invariance, so that any spuriosity associated with the center-of-mass motion is always avoided. An important side benefit is that the number of many-body configurations in the usual oscillator basis is dramatically reduced. We are thereby able to present both CI and CCM calculations on 4He^{4}\mathrm{He}4He up to the essentially unprecedented level of 60\ensuremath{\Elzxh}\ensuremath{\omega} in oscillator excitation energy, for two popular and quasirealistic choices of the nucleon-nucleon interaction for which exact Monte Carlo results are available for this nucleus. Although even our simplest approximations attain about 95% of the total binding energy, the convergence in the oscillator configuration space is shown to be both very slow and of a complicated nonuniform nature. Strong implications are drawn for standard implementations of generalized shell-model techniques for heavier nuclei.
The phenomenon of pairing in atomic and nuclear many-body systems gives rise to a great number of different physical properties of matter, from areas as seemingly diverse as the shape of stable nuclei to superconductivity in metals and superfluidity in neutron stars. With the experimental realisation of the long sought BCS-BEC crossover observed in trapped atomic gases - where it is possible to fine tune the s-wave scattering length a of a many-fermion system between a dilute, correlated BCS-like superfluid of Cooper pairs and a densely packed BEC of composite bosons - pairing problems in atomic physics have found renewed interest in recent years. Given the high precision techniques involved in producing these trapped gas condensates, we would like to employ a suitably accurate many-body method to study such systems, preferably one which goes beyond the simple mean-field picture.The Coupled Cluster Method (CCM) is a widely applied and highly successful ab initio method in the realm of quantum many-body physics and quantum chemistry, known to be capable of producing extremely accurate results for a wide variety of different many-body systems. It has not found many applications in pairing problems however, at least not in a general sense. Our aim, therefore, is to study various models of pairing using a variety of CCM techniques - we are interested in studying the generic features of pairing problems and in particular, we are especially interested in probing the collective modes of a system which exhibits the BCS-BEC crossover, in either the BCS or BEC limit. The CCM seems a rather good candidate for the job, given the high precision results it can produce.
Both single-well and multiwell one-dimensional anharmonic oscillators have provided an extremely fruitful testing ground for various modern techniques of microscopic quantum many-body theory and quantum field theory. They have served both as (0+1)-dimensional field-theory models of their important counterparts in a higher number of dimensions, and as algebraically simple yet highly nontrivial problems on which various approximation or truncation schemes could be tested to very high orders. Such techniques have included perturbation theory and its many possible resummation schemes, and the coupled-cluster method. In the present paper the spotlight is focused on variational methods, and we concentrate on their application to the particularly demanding double-well quartic anharmonic oscillator. We examine in detail both single-state and multistate variational calculations based on either orthogonal (uncorrelated) or nonorthogonal (correlated) basis functions. Particular attention is paid to the question of the sensitivity and accuracy of the results with respect to any nonlinear parameters that characterize the basis states. Practical schemes are suggested for their choice and are shown to be capable of very high accuracy. Use of this simple model also allows detailed comparisons to be made with other techniques of a perturbative or perturbative-variational hybrid character.