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Technical Physics

Perturbation theory for the Matsubara green function with the Hamiltonian of the one-impurity problem: The Dyson equation

A. M. Sarry, M. F. Sarry

Published Apr 1, 2011• 0 citations
Publisher

Abstract

A technique for computing the thermodynamic (Matsubara) Green function for the Hubbard Hamiltonian as applied to the one-impurity problem is proposed. There are only four states in this problem, which makes it solvable.
DOI
10.1134/s1063784211040281

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We present results for many-body perturbation theory for the one-body Green's function at finite temperatures using the Matsubara formalism. Our method relies on the accurate representation of the single-particle states in standard Gaussian basis sets, allowing to efficiently compute, among other observables, quasiparticle energies and Dyson orbitals of atoms and molecules. In particular, we challenge the second-order treatment of the Coulomb interaction by benchmarking its accuracy for a well-established test set of small molecules, which includes also systems where the usual Hartree-Fock treatment encounters difficulties. We discuss different schemes how to extract quasiparticle properties and assess their range of applicability. With an accurate solution and compact representation, our method is an ideal starting point to study electron dynamics in time-resolved experiments by the propagation of the Kadanoff-Baym equations.
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 new many-body theory perturbationally consistent to all orders of the perturbation is presented and applied to the Hubbard problem as an example. Use is made of the recent Kim and Wilson commutator projection operator to derive the Dyson equation for the one-particle Green's function and an exact set of coupled differential equations for the damping or self-energy term which are solved self-consistently. The Hubbard III result follows in our first approximation and the Esterling-Lange (EL)-type result in the second. Since we keep the hopping finite throughout the calculation, no degeneracy problem is encountered as in EL.
An approximate solution of a Dyson equation satisfied by a single particle Green's function in many-impurity problems in solids is obtained for an extended impurity perturbation potential. We assume that there is no overlapping of any two impurity potentials and that the range of the impurity potential is arbitrary. The coordinate representation of the Dyson equation is solved by transforming an iterative solution of the equation into a form with no repetitive summation indices appearing in any term of given order. By neglecting fluctuations of the impurity distribution, a set of equations are derived to determine the Green's function and the self-energy in a self-consistent manner. A group-theoretic consideration of the self-energy and some sum rules are given.