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American Journal of Physics

On the high-temperature expansion of the density matrix

Enrico Onofri

Published Apr 1, 1978• 20 citations
Publisher

Abstract

The high-temperature expansion of the density matrix e−βH is derived in an elementary way, which avoids use of the Feynman-Kac formula. The expansion provides an elementary introduction to such topics as the interaction representation, Wick’s theorem, and the functional representation of the Green’s function.
DOI
10.1119/1.11314

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A new method of expansion for the Green functions of the quantum many-body problem is given. The Feynman representation of quantum mechanics is used and the basic factor exp{( i /ℏ) ∫ d 3 x dt }, where is the Lagrangian density, is expanded in Hermite functionals. This leads to an equation for the single-particle Green function which has strong connections with the usual Boltzmann equation, and the solutions of which automatically satisfy sum rules. The quasi-particle concept appears very clearly, with its limitations also clarified, and the derivation of the Boltzmann equation is greatly simplified.
In Chapter 9 we applied the second quantization to the Hartree–Fock method. In this chapter we provide the basic aspects of the thermal Green function method, which is convenient for systematic perturbative expansion beyond the mean-field approximation. Several problems in quantum statistical mechanics can be elegantly and compactly described in terms of the so-called Matsubara Green functions (Matsubara (1955); Abrikosov et al. (1963)). Hence, if on one hand, the density matrix description, often used in the previous chapters, has a more direct physical interpretation, on the other hand the Green function method is far more powerful and takes advantage of a handy diagrammatic perturbation expansion. In the following chapters, we rely on the Green function for a more complete treatment of some many-body problems. To be self contained we introduce here this technical chapter with a short presentation of the by now standard Green function method. For a comprehensive treatment we refer the reader to the many books available and in particular to Abrikosov et al. (1963). The Matsubara Green function The main aim of quantum statistical mechanics is the evaluation of the partition function (see Eqs. (6.31) and (6.32)), e.g. in the grand canonical ensemble In the case of quantum gases one can evaluate Ƶ exactly as we did in Chapter 7. In general, the evaluation of the partition function is a difficult task and it is useful to use perturbation theory to obtain approximate solutions. To set up a perturbation theory, one begins by splitting the Hamiltonian as H = H 0 + H i, where H 0 represents the “easy” part, which can be solved exactly. In the second step, one could naturally think of expanding the exponential of the interacting part H i in order to write the partition function as a perturbative series. However, such a procedure requires extreme care due to the non-commutative nature of operators in quantum mechanics. The way of solving this problem is via the “ time ” ordering of operators in each term of the perturbative expansion. It can be shown, as we shall see in the present chapter, that the quantum statistical average of any time-ordered sequence of operators with respect to the unperturbed Hamiltonian H 0 can be expressed in terms of elementary quantum statistical averages of two field operators. Such elementary averages are called Green functions and in this section we introduce the basic definitions concerning them.
A Taylor-series expansion of the density functional F[n] is constructed from the given expansion for the energy E[v]. The formalism is used to investigate the noninteracting kinetic-energy functional for one-dimensional systems. Furthermore, a formal analysis of the Taylor expansion of the density functional for an interacting electron system at finite temperature is given and the relation between density-functional theory and the field-theoretical approach to the many-particle problem is enlightened.
We present a Green's-function formalism generalized to treat arbitrary time-dependent systems initially prepared with an arbitrary density matrix. On the basis of a simultaneous expansion of the usual real-time development operator and the density matrix, we define a Green's function ordered along an extended contour. In this way we are able to treat real-time many-particle Green's functions and initial correlations on the same footing. Both can be decomposed by Wick's theorem. Thus we may utilize familiar diagrammatic analysis for evaluating the Green's function, and finally arrive at a generalized Dyson's equation. The Green's function can be represented by a (3\ifmmode\times\else\texttimes\fi{}3) matrix, which includes the Green's functions used in the Feynman, Matsubara, and Keldysh theories, if the corresponding statistical average is taken. From a matrix representation of Dyson's equation, a basic set of five coupled equations is derived, which explicitly shows the corrections to the Keldysh theory due to an arbitrary initial many-particle density matrix.