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Molecular Physics

Applications of Padé approximants to correlation functions

R. Paul

Published Sep 1, 1980• 11 citations
Publisher

Abstract

In this paper we have presented a general scheme whereby the method of Padé approximants may be applied to the power series expansion of time dependent correlation functions. It has been demonstrated by actual numerical calculations, using the computer simulated results of Berne and Harp [5], that even a few terms in the power series expansion are capable of reproducing the correlation curves to a fairly large extent. It is pointed out that the method can be extended to higher orders without the introduction of fitting parameters, and without violating the time parity requirements of the Liouville equation. In the final analysis the method is a truly microscopic method since it relies on the microscopic hamiltonian, and the underlying principles are very straightforward. The basic requirements are the spectral moments, but we do not need many of these as the Padé approximants are highly convergent.

DOI
10.1080/00268978000102531

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Journal of Mathematical Physics•Nov 1, 1972•13 citations
In this paper we have presented a general scheme whereby the method of Padé approximants may be applied to the power series expansion of time dependent correlation functions. It has been demonstrated by actual numerical calculations, using the computer simulated results of Berne and Harp [5], that even a few terms in the power series expansion are capable of reproducing the correlation curves to a fairly large extent. It is pointed out that the method can be extended to higher orders without the introduction of fitting parameters, and without violating the time parity requirements of the Liouville equation. In the final analysis the method is a truly microscopic method since it relies on the microscopic hamiltonian, and the underlying principles are very straightforward. The basic requirements are the spectral moments, but we do not need many of these as the Padé approximants are highly convergent.
While Padé approximation is a general method for improving convergence of series expansions, Gell-Mann--Low renormalization group normally relies on the presence of special symmetries. We show that in the single-variable case, the latter becomes an integral Hermite-Padé approximation, needing no special symmetries. It is especially useful for interpolating between expansions for small values of a variable and a scaling law of known exponent for large values. As an example, we extract the scaling-law prefactor for the one-body density matrix of the Lieb-Liniger gas. Using a new result for the 4th-order term in the short-distance expansion, we find a remarkable agreement with known ab initio numerical results.
The use of series expansions to determine the nature of critical point singularities, especially the values of the critical exponents, is reviewed.Ratio techniques, based on extrapolation of the ratios of successive expansion coefficients, and Padé approximant methods, utilizing logarithmic derivatives, are explained, illustrated, and compared. Introduction.In this lecture I will survey briefly the phenomena observed near the critical point of a system.The range of behavior is very varied and we shall only examine one or two typical examples.The main aim will be to establish the existence of the so-called "critical point exponents" which describe the nature of the mathematical singularities exhibited by the different thermodynamic functions as the critical point is approached.The theory of these singularities may be developed via suitable statistical-mechanical models which, while caricatures of a realistic physical system, retain such vital features as the dimensionality of space, the finite range of the interactions, and certain basic symmetry properties.These models in turn are usually intractable as regards exact mathematical analysis.However, general methods can be developed which yield power series expansions for many functions of interest; frequently between 8 to 30 leading coefficients of such power series can be obtained.The problem is then a numerical one of extrapolating the series in such a way as to estimate the nature of the particular critical point singularity and the behavior of the function in its vicinity.I will show how this can, in favorable cases, be handled by studying the ratios of successive expansion coefficients.The method was pioneered by Domb and his coworkers, especially Sykes and Fisher [1], [2].The reliability of the techniques can be tested against the relatively few closed form mathematical results, in particular, Onsager's renowned solution of the two-dimensional Ising models [3].In less favorable examples this approach fails, and then, as first demonstrated by Baker [3], Padé approximants have a vital role to play.In a number of important cases the intelligent application of Padé approximants has been strikingly successful [3], [4].Such techniques have thus established a central place for themselves in the
We introduce a method for constructing global approximations to correlation functions of strongly interacting quantum field theories, starting from perturbative results. The key idea is to employ interpolation method, such as the two-point Padé expansion, to interpolate the weak and strong coupling expansions of correlation function. We benchmark this many-body interpolation approach on two prototypical models: the lattice φ4φ^4φ4 field theory and the 2D Hubbard model. For the φ4φ^4φ4 theory, the resulting two point Padé approximants exhibit uniform and global convergence to the exact correlation function. For the Hubbard model, we show that even at second order, the Padé appproximant already provides reasonable characterization of the Matsubara Green's function for a wide range of parameters. Finally, we offer a heuristic explanation for these convergence properties based on analytic function theory.
The superconducting order parameter and the mass renormalization function can be solved either at discrete frequencies along the imaginary axis, or as a function of continuous real frequencies. The latter is done with a method called analytic continuation. The analytic continuation can conveniently be done by approximating a power series to the functions, the Padè approximation. Studied in this project is the difference between the Padè approximation, and a formally exact analytic continuation of the functions. As it turns out, the Padè approximant is applicable to calculate the superconducting order parameter at temperatures sufficiently below the critical temperature. However close to the critical temperature the approximation fails, while the solution presented in this report remains reliable.
Modern computers have made possible the evaluation of higher order terms of perturbation series. Apart from the empirical work involving numerical calculations, much formal mathematical work has been done on the convergence properties of perturbation series and of Pade approximants which represent them. Some of the modern work in perturbation theory is reviewed in the context of traditional results from the theory of real and complex variables. The two major versions of time-independent perturbation theory, the Rayleigh-Schrodinger (RS) and Brillouin-Wigner (BW) theories, are compared and contrasted, and the alternative techniques for evaluating the terms in the energy series are discussed. The sum-over-states method, the differential equation method and the variational principle method are treated, with emphasis on their inter-relations.
In this paper, four distinct ideas are combined, which under a wide range of circumstances can give very rapidly converging series expansions for functional integrals. (1) Expansion of the functional being integrated in functional Taylor series. In the familiar case arising in quantum statistical mechanics, that of the Wiener integral of exp[−∫V(x(t))dt],V(x) being the perturbing potential, this is equivalent to expanding the characteristic functional of the probability functional of V(x(t)) in central moments of V(x(t)). The lowest-order term of the series is the approximation obtained by Feynman and Hibbs through a variational method. (2) Transfer of the harmonic term of the potential, when the functional integral is the quantum-statistical density matrix (Green's function of the Bloch equation), to the weighting function. This transforms the functional integral from a Wiener to an Uhlenbeck-Ornstein integral. The formal expressions for the terms of the expansion are somewhat more complicated, but they can be worked out, and the result is a great improvement in the speed of convergence of the series with decreasing temperature and/or decreasing relative magnitude of the anharmonic part of the potential. (3) ``Reservation of variables'' in the integration. This amounts to breaking the averaging process down into an average over subsets of the distributed random function (conditional average), followed by an averaging of these averages. Any step of this kind (it may be repeated within the subsets, etc.) gives an improvement of accuracy. (4) When the quantity being evaluated through functional integration is the partition function, the device introduced by Feynman and Hibbs, of interchanging the functional integration with the integration of the Green's function over the equated initial and final configuration-space points, may be combined with the above techniques. This eliminates one integration in the terms of the expansion and seems to improve accuracy at the same time. The general series obtained is correlated with more conventional operator techniques of quantum-mechanical perturbation theory, in order to answer the perennial question, does the path-integral method bring with it anything that could not be derived by other methods? It is in some sense a Feynman-Dyson expansion of the Green's function, but one that is further modified mathematically in a way characteristic only of the path-integral point of view, and which, moreover, improves its accuracy. It thus appears unlikely that the result is merely one of standard type disguised as a functional integral result. Sample numerical calculations are given to assay the accuracy of the methods, which are shown to compare very favorably with the traditional approximation of finite subdivision of the time interval.