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arXiv:physics/0309060

Approximations to path integrals and spectra of quantum systems

Sergei I. Blinnikov, N. Nikitin

Published Sep 14, 2003• 1 citation
arXivHTMLPDF

Abstract

An expression for the Green function G(E;x_1,x_2) of the Schroedinger equation is obtained through the approximations of the path integral by n-fold multiple integrals. The approximations to Re{G(E;x,x)} on the real E-axis have peaks near the values of the energy levels E_{j}. The analytic and numerical examples for one-dimensional and multi-dimensional harmonic and anharmonic oscillators, and Poeschl-Teller potential wells, show that median values of these peaks for approximate G(E;0,0) corresponds with accuracy of order 10% to the exact values of even levels already in the lowest orders of approximation n=1 and n=2, i.e. when the path integral is replaced by a line or double integral. The weights of the peaks approximate the values of the squared modulus of the wave functions at x=0 with the same accuracy.

DOI
10.48550/arxiv.physics/0309060

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An expression for the Green function G(E;x_1,x_2) of the Schroedinger equation is obtained through the approximations of the path integral by n-fold multiple integrals. The approximations to Re{G(E;x,x)} on the real E-axis have peaks near the values of the energy levels E_{j}. The analytic and numerical examples for one-dimensional and multi-dimensional harmonic and anharmonic oscillators, and Poeschl-Teller potential wells, show that median values of these peaks for approximate G(E;0,0) corresponds with accuracy of order 10% to the exact values of even levels already in the lowest orders of approximation n=1 and n=2, i.e. when the path integral is replaced by a line or double integral. The weights of the peaks approximate the values of the squared modulus of the wave functions at x=0 with the same accuracy.
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.
Abstract This chapter presents a short review of path integrals in quantum mechanics. This is followed by a detailed discussion of the evaluation of the semi-classical propagator, involving quadratic expansions of the action and the calculation of determinants. The concept of functionals is introduced for multi-dimensional cases, using a system linearly coupled to many oscillators as an example. The use of path integrals in statistical mechanics is described and quantum corrections to the classical limit are obtained. The connection with Green functions and level density is presented, with an excursion to periodic orbit theory and to the Gutzwiller formula for the oscillating part of the single particle level density. Many-body systems with separable interactions are treated by the Hubbard-Stratonovich transformation. For quantum corrections to the partition function, the static- and perturbed static path approximations are developed. The breakdown for unstable modes is discussed and a possible extension to damped motion is sketched.
Abstract In this study, we investigated the approximate analytical bound state solutions of the Schrödinger equation, considering a linear combination of the deformed (Hulthén 1942 Ark. Mat. Astron. Fys. 28A 671) potential and the generalized (Kratzer 1920 Z. Phys. 3 289–307) potential. The analysis was performed within the path-integral formalism. Using an appropriate approximation to evaluate the centrifugal term, we derived the energy spectrum and normalized wave functions of the bound states from the poles of the Green’s function and its residues. To evaluate the accuracy and applicability of the derived expressions, we discuss several limiting cases of the potential and carry out numerical calculations of the energy levels, complemented by illustrative plots for selected diatomic molecules.
The numerical evaluation of coherent-state path integrals for quantum dynamical problems is discussed for one-dimensional examples. To propagate an initial state, we use the normal and antinormal ordered coherent-state path integrals combined with a split-operator technique dividing the Hamiltonian into harmonic and anharmonic parts. For numerical purposes integrations must be approximated by quadrature formulae. This leads to a matrix multiplication scheme which is systematically tested for the double-well and Morse potentials. The method is accurate for propagation times much longer than the natural time scale of the system, and it allows for short as well as long time steps without loss of stability.
This is an investigation of the energy levels and wavefunctions of an anharmonic oscillator characterised by the potential 1/2 (omega 2 q 2 + lambda q 4 ). As a lowest-order approximation an extremely simple formula for energy levels, E i (0) = (i + 1/2)1/4(3/alpha i + alpha i ), is derived (i being the quantum number of the energy level), which covers any (lambda, i). alpha i is the real positive root of a cubic equation: y i alpha i 3 + alpha i 2 - 1 = 0, with y i = 6lambda(2i 2 + 2i + 1)/(2i+1). This formula reproduces the exact energy levels within an error of about 1% for any ( lambda ,i) (the worst case is 2% for i = 0, lambda to infinity). Systematically higher orders of this perturbation theory are developed, which contains the 'usual' perturbation theory for the limiting case of small lambda , but this perturbation theory is valid for any (i, lambda). The second-order perturbation theory reduces the errors of our lowest-order results by a factor of about 1/5 in general. Various ranges (large, intermediate, small) of (i, lambda ) are investigated and compared with the exact values obtained by the Montroll group (1975, 1978). For i = 0, 1, even the fourth-order perturbation calculation can be elaborated explicitly, which reduces the error to about 0.01% for any lambda . For small lambda it gives correct numerical coefficients up to lambda 4 terms, as it should.