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Physical Review A

Systematic perturbative corrections to the variational approximation to the thermal properties of a quantum system

Seung‐Kyun Lee, K. L. Liu, K. Young

Published Dec 1, 1991• 6 citations
Publisher

Abstract

The variational approximation to the thermal properties of a quantum-mechanical system proposed by Giachetti and Tognetti [Phys. Rev. Lett. 55, 912 (1985); Phys. Rev. B 33, 7647 (1986)], Feynman and Kleinert [Phys. Rev. A 34, 5080 (1986)], and others is taken as the starting point, and a systematic perturbation series is developed for both the free energy and the particle density. Generalizations of the usual Feynman propagator appear naturally in the formalism. The anharmonic oscillator is treated as an example; the second-order correction to the free energy and the first-order correction to the particle density are evaluated explicitly and shown to lead to significant improvements over the variational solution.

DOI
10.1103/physreva.44.7951

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The variational approximation to the thermal properties of a quantum-mechanical system proposed by Giachetti and Tognetti [Phys. Rev. Lett. 55, 912 (1985); Phys. Rev. B 33, 7647 (1986)], Feynman and Kleinert [Phys. Rev. A 34, 5080 (1986)], and others is taken as the starting point, and a systematic perturbation series is developed for both the free energy and the particle density. Generalizations of the usual Feynman propagator appear naturally in the formalism. The anharmonic oscillator is treated as an example; the second-order correction to the free energy and the first-order correction to the particle density are evaluated explicitly and shown to lead to significant improvements over the variational solution.
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.
The perturbative approach was adopted to develop a temperature-dependent version of non-relativistic quantum mechanics in the limit of low-enough temperatures. A generalized, self-consistent Hamiltonian was therefore constructed for an arbitrary quantum-mechanical system in a way that the ground-state Hamiltonian turned out to be just a limiting case at absolute zero. The weak-coupling term connecting the system of interest and its immediate environment was accordingly treated as the perturbation. Applying the obtained generalized Hamiltonian to some typical quantum systems with exact zero-temperature solutions, including the free particle in a box, the free particle in vacuum, and the harmonic oscillator, up to the first order of self-consistency, therefore corrected their associated Hamiltonians, energy spectrums, and wavefunctions to be consistent with the low-temperature limit. Further investigation revealed some kind of quantum tunneling effect by a residual probability for the free particle in a box, as a chief consequence of thermally coupling to the reservoir. The possible effects of thermal environment on the main properties of the wavefunctions were also thoroughly examined and discussed.
We present in this paper a systematic nonperturbative cluster-cumulant method for deriving thermal averages of operators in quantum many-body systems. The method combines the advantages of the cumulant expansion scheme of thermodynamic perturbation theory, the approach of thermofield dynamics as a finite-temperature field theory, and the time-dependent coupled-cluster theory extended to ``imaginary time.'' We have generalized the concepts of cumulants in a nonperturbative manner and have posited on the statistical operator an exponential-like ansatz containing connected, size-extensive operators in the exponent. These latter cumulantlike operators have been termed ``cluster cumulants'' by us. For a compact treatment, we have derived an alternative thermal field theory in which a time-ordered product is expanded in terms of ``thermal normal products'' of operators and thermal contractions---leading to a ``thermal Wick's theorem.'' The thermal normal products are the finite-temperature analogs of the ordinary normal products and have zero thermal averages. Operators in these products commute (anticommute) under permutations for bosons (fermions). This thermal representation is shown to be unitarily related to the traditional thermofield dynamics formulation, but has the advantage of using only the physical variables. The imaginary-time evolution of the statistical operator is treated by our recently formulated time-dependent cluster-cumulant theory. The partition function is evaluated as an exponential of a connected quantity. As an illustrative example, we have computed the partition function of an anharmonic oscillator with equally weighted cubic and quartic perturbation for a wide range of coupling, extending to the strongly nonperturbative regime. We study the behavior of free energy in the low-temperature limit and verify numerically the validity of the Kohn-Luttinger theorem [Phys. Rev. 118, 41 (1960)] for this system. We also show that our formalism is a natural nonperturbative analog of the thermodynamic perturbative theory by showing that a perturbative solution of the thermal-cluster-cumulant equations generates a variation of the Bloch--Balian--de Dominicis theory.
A new formalism of the thermodynamic perturbation theory for the quantum-anharmonic oscillator is proposed. By this method, for each order of the perturbation series, the partition function and the free energy of the system can be obtained in a compact form which is expressed by the temperature Green's function of the harmonic quanta. Based upon a unified method, the various expressions of the perturbation series for the partition function and the free energy are also given. It is shown that the perturbation series for the free energy can be naturally formulated in terms of a cluster expansion.