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Chapman & Hall/CRC eBooks

Chapter 3

Perturbation Theory

Published Aug 30, 2004• 0 citations
Publisher

Abstract

In this chapter we derive the perturbation series for the partition function. Since it is given by a trace of an exponential of an operator H0 +λV , we first expand the exponential with respect to λ. The result is a power series with operator valued coefficients. Then we compute the trace of the n’th order coefficient. This can be done with Wick’s theorem which lies at the bottom of any diagrammatic expansion. It states that the expectation value, with respect to exp[−βH0], of a product of 2n annihilation and creation operators is given by a sum of terms where each term is a product of expectation values of only two annihilation and creation operators. Depending on whether the model is fermionic or bosonic or complex or scalar, this sum is given by a determinant, a pfaffian, a permanent or simply the sum over all pairings which is the bosonic analog of a pfaffian. For the many-electron system, one obtains an n × n determinant. The final result is summarized in Theorem 3.2.4 below.

DOI
10.1201/9781482286052-2

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In this chapter we derive the perturbation series for the partition function. Since it is given by a trace of an exponential of an operator H0 +λV , we first expand the exponential with respect to λ. The result is a power series with operator valued coefficients. Then we compute the trace of the n’th order coefficient. This can be done with Wick’s theorem which lies at the bottom of any diagrammatic expansion. It states that the expectation value, with respect to exp[−βH0], of a product of 2n annihilation and creation operators is given by a sum of terms where each term is a product of expectation values of only two annihilation and creation operators. Depending on whether the model is fermionic or bosonic or complex or scalar, this sum is given by a determinant, a pfaffian, a permanent or simply the sum over all pairings which is the bosonic analog of a pfaffian. For the many-electron system, one obtains an n × n determinant. The final result is summarized in Theorem 3.2.4 below.
In the context of many-body quantum mechanics, one often encounters the need to evaluate expectation values of operators or their matrix elements. For instance, given a Hamiltonian https://www.w3.org/1998/Math/MathML" display="inline"> H ^ , we typically want to evaluate its expectation value, which is the energy of the system, https://www.w3.org/1998/Math/MathML" display="inline"> E = ⟨ H ^ ⟩ . In second quantization, the matrix element of an operator can always be expressed as a vacuum expectation value. This generally yields an expression which is hard to evaluate. Fortunately, a powerful tool to simplify these calculations exists: Wick's theorem. This theorem provides a systematic way to break down expressions involving products of creation and annihilation operators into sums of simpler terms.
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.
Wick's theorem for the expectation value of an operator between many-particle states is generalized to the case of a homogeneous linear transformation operator Oˆ\^OOˆ, which leaves invariant the 2N2N2N-dimensional linear space composed of the annihilation and the creation operators for the N fermion or boson single-particle basis. Such a transformation generally belongs to the group SO(2N,C)\mathrm{SO}(2N,C)SO(2N,C) for the case of fermion, or the group Sp(2N,C)\mathrm{Sp}(2N,C)Sp(2N,C) for the case of boson. This theorem is applied to derive a reduction theorem for the matrix element of the type $〈\ensuremath{\alpha}|{\ensuremath{\alpha}}_{1}{\ensuremath{\alpha}}_{2}\ensuremath{\cdot}\ensuremath{\cdot}\ensuremath{\cdot}{\ensuremath{\alpha}}_{m}\^O{\ensuremath{\beta}}_{m+1}^{\ifmmode\dagger\else\textdagger\fi{}}{\ensuremath{\beta}}_{m+2}^{\ifmmode\dagger\else\textdagger\fi{}}\ensuremath{\cdot}\ensuremath{\cdot}\ensuremath{\cdot}{\ensuremath{\beta}}_{2n}^{\ifmmode\dagger\else\textdagger\fi{}}|\ensuremath{\beta}〉,$ whose many-quasiparticle states and vacua appearing in both sides are represented in different quasiparticle pictures as indicated by $\ensuremath{\alpha}$ and $\ensuremath{\beta}.$ The reduction formula is useful in calculating any nuclear transition matrix element for the quantum-number projection calculation associated with the constrained Hartree-Fock-Bogoliubov solutions, and also the generator coordinate method with quantum number projection.
The partition function (ZZZ) for the classical Ising model of cooperative phenomena in lattice of arbitrary dimensionality and with interactions of unspecified range is expressed as a vacuum-state expectation value of a product of two operators, each constructed from boson annihilation and creation operators. In the absence of external fields, ZZZ, and similarly the spin-pair correlation function $\ensuremath{\psi}(\mathrm{r})$, are expanded thereupon into a series of Feynman diagrams. In the case of $\ensuremath{\psi}(\mathrm{r})$, a formally exact diagram summation (1) shows how the spherical model may be recovered in low-order approximation, (2) suggests a way of introducing systematic corrections to this approximation, and (3) leads to a generalized criterion for suppression of antiferro-magnetic order in "nonfitting" lattices. A full topological-diagram reduction to restricted sets of "elementary" subdiagrams is carried out.
Wick's theorem for the expectation values of products of field operators for a system of noninteracting fermions or bosons plays an important role in the perturbative approach to the quantum many-body problem. A finite-temperature version holds in the framework of the grand canonical ensemble, but not for the canonical ensemble appropriate for systems with fixed particle number such as ultracold quantum gases in optical lattices. Here we present formulas for expectation values of products of field operators in the canonical ensemble using a method in the spirit of Gaudin's proof of Wick's theorem for the grand canonical case. The deviations from Wick's theorem are examined quantitatively for two simple models of noninteracting fermions.
In this work, we establish a direct connection between supplemented Dyck language and the signed expectation value of chains of second quantization operators relatively to the physical vacuum and relatively to a one-determinant state. Inspired by the fact that Dyck language provides an example of the emergence of the Catalan numbers in linguistic framework analysis, we show that these numbers are central when numbering the terms remaining when eliminating vanishing contributions detected by our application of Dyck language to fermionic second quantization. From the translation of creation and annihilation operator - or of pairs of operators - into a bracket alphabet, we derive simple and intuitive sufficient conditions for the nullity of expectation values that does not require an explicit application of Wick's theorem. This is done here with respect to the physical vacuum or relatively to a one-determinant state. We also extend this translation into a diagrammatic framework that allows a visual determination of the signature of fully contracted terms, reproducing the results of Wick's theorem. This approach has been extended to the case of (nested) commutators of pairs of fermionic second quantization including at least one excitation or deexcitation operator. Our results have been implemented in a software, MobiDyck, whose source code is freely available on the web. The algorithmic approach inspired by our work on Dyck language is detailed in this paper. Finally, a comparison of our diagrammatic approach with Goldstone diagrams is provided and closes the article.