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Journal of Mathematical Physics

A linked cluster evaluation of contour integrals in statistical mechanics

Gerald Horwitz

Published May 1, 1973• 5 citations
Publisher

Abstract

A linked cluster expansion is obtained for the logarithm of the partition function which constitutes an asymptotic expansion in 1/N for a normal system. The result is obtained by means of a new and rather general way of asymptotically evaluating a type of integral common in statistical mechanics.
DOI
10.1063/1.1666375

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In order to go over from a perturbation expansion of the grand partition function (the unlinked-cluster expansion) to an expansion of the thermodynamic potential (the linked-cluster expansion) in powers of the interaction, it is necessary to treat carefully those terms in which creation (or annihilation) operators for the same state occur twice or more. The unlinked- and linked-cluster expansions for a system of fermions are here shown to be equivalent by a direct comparison of the terms which occur in each. The relation between the two expansions is illustrated by the example of a system of fermions interacting only with a single-particle potential.
A new cluster development for the logarithm of the grand partition function of a system of interacting particles is derived. The leading term in this expansion is the pressure exerted by an ideal Bose or Fermi gas at the same temperature and absolute activity ZZZ as the actual system. Succeeding terms involve quantum cluster integrals which themselves depend upon ZZZ, unlike their classical analogs. The definition of these cluster integrals follows in a natural fashion using techniques illustrated by construction (in closed form) of the successive ZZZ derivatives of the Bose and Fermi ideal gas grand partition functions. It is not possible (except in the classical limit) to eliminate ZZZ explicitly between the pressure and density series, so that the equation of state must remain in parametric form.
A general method of calculation is described for quantum statistical mechanics. It is based on a simplification of the Laplace transform of the density matrix which follows from a theorem due to Hugenholtz. The basic result is that an element of the density matrix can be written as a sum over graphs, with the contribution of each graph factored into contributions from connected or linked graphs. Applied to the grand partition function, the exponential formula of Bloch and DeDominicis is obtained in a simple way. A similar formula is then derived for the canonical ensemble for the case of a nondegenerate gas. In this way the familiar result of Uhlenbeck and Beth is obtained for the second virial coefficient. Techniques are also introduced for evaluating ensemble averages of operators. In this connection, some care must be exercised in the case of diagonal operators. Finally, these methods are used to calculate the pair-correlation function for a system of fermions interacting through short-range forces.
It is well known that the Boltzmann partition function for noninteracting particles factors into a product of N single-particle partition functions. We show here that, in much the same way, the logarithm of the grand partition function of quantum statistical mechanics for ideal gases is represented by a contour integral containing the single-particle partition function. The unification achieved in this way is illustrated by applications to field-free nonrelativistic particles, collections of relativistic particles, systems in the presence of a uniform mangetic field, and inhomogeneous systems in equilibrium. Both Fermi and Bose statistics are encompassed in the treatment.
A perturbation theory is developed for the logarithm of the normalization integral (or partition function) of an N-body system which is either a Bose liquid in its ground state or a classical fluid in the canonical ensemble. The perturbation in the former is an n-body factor in the ground state wavefunction and in the latter is an n-body potential. The normalization function serves as a generating function for the cumulants (or static correlation functions) of the density fluctuation operator ρk. The expansions of the perturbed partition function and correlation functions are shown to be linked cluster expansions involving the correlation functions in the unperturbed system; each term in these expansions is manifestly of the proper order in N. Several approximations involving truncations of the cumulants and/or resummation of part of the terms in the linked cluster expansions are discussed.
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.