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Journal of Physics Conference Series

Diagrammatical methods within the path integral representation for quantum systems

Angel Alastuey

Published Aug 14, 2014• 0 citations

Abstract

The path integral representation has been successfully applied to the study of equilibrium properties of quantum systems for a long time. In particular, such a representation allowed Ginibre to prove the convergence of the low-fugacity expansions for systems with short-range interactions. First, I will show that the crucial trick underlying Ginibre's proof is the introduction of an equivalent classical system made with loops. Within the Feynman-Kac formula for the density matrix, such loops naturally emerge by collecting together the paths followed by particles exchanged in a given cyclic permutation. Two loops interact via an average of two- body genuine interactions between particles belonging to different loops, while the interactions between particles inside a given loop are accounted for in a loop fugacity. It turns out that the grand-partition function of the genuine quantum system exactly reduces to its classical counterpart for the gas of loops. The corresponding so-called magic formula can be combined with standard Mayer diagrammatics for the classical gas of loops. This provides low-density representations for the quantum correlations or thermodynamical functions, which are quite useful when collective effects must be taken into account properly. Indeed, resummations and or reorganizations of Mayer graphs can be performed by exploiting their remarkable topological and combinatorial properties, while statistical weights and bonds are purely c-numbers. The interest of that method will be illustrated through a brief description of its application to two long-standing problems, namely recombination in Coulomb systems and condensation in the interacting Bose gas.

DOI: 10.1088/1742-6596/529/1/012003

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The path integral representation has been successfully applied to the study of equilibrium properties of quantum systems for a long time. In particular, such a representation allowed Ginibre to prove the convergence of the low-fugacity expansions for systems with short-range interactions. First, I will show that the crucial trick underlying Ginibre's proof is the introduction of an equivalent classical system made with loops. Within the Feynman-Kac formula for the density matrix, such loops naturally emerge by collecting together the paths followed by particles exchanged in a given cyclic permutation. Two loops interact via an average of two- body genuine interactions between particles belonging to different loops, while the interactions between particles inside a given loop are accounted for in a loop fugacity. It turns out that the grand-partition function of the genuine quantum system exactly reduces to its classical counterpart for the gas of loops. The corresponding so-called magic formula can be combined with standard Mayer diagrammatics for the classical gas of loops. This provides low-density representations for the quantum correlations or thermodynamical functions, which are quite useful when collective effects must be taken into account properly. Indeed, resummations and or reorganizations of Mayer graphs can be performed by exploiting their remarkable topological and combinatorial properties, while statistical weights and bonds are purely c-numbers. The interest of that method will be illustrated through a brief description of its application to two long-standing problems, namely recombination in Coulomb systems and condensation in the interacting Bose gas.

A systematic generalization of the Mayer cluster integral theory has been developed to deal with the quantum statistics of interacting particles. The grand partition function appears in a natural way and the cluster integrals are integrals over propagators which are derived from the Green's function solution of the Bloch equation (which follows from the Schroedinger equation by replacing it/ℏ by β = 1/kT). Every cluster integral can be represented by a hybrid of a Mayer graph and a Feynman diagram in (β, r) space. The generalization of classical ring cluster integrals has been analyzed. It is shown that in the case of the electron gas the classical limit of the contribution of these integrals to the grand partition function yields the Debye-Huckel theory while the low temperature limit leads to the Gell-Mann—Brueckner equation for the correlation energy of the ground state. A prescription is given for the construction of the cluster integral associated with any given diagram.

We consider interacting Bose gas in thermal equilibrium assuming a positive and bounded pair potential

V(r)

such that $0<\ensuremath{\int}d\mathbf{r}V(r)=a<\ensuremath{\infty}.$ Expressing the partition function by the Feynman-Kac functional integral yields a classicallike polymer representation of the quantum gas. With the Mayer graph summation techniques, we demonstrate the existence of a self-consistent relation $\ensuremath{\rho}(\ensuremath{\mu})=F(\ensuremath{\mu}\ensuremath{-}a\ensuremath{\rho}(\ensuremath{\mu}))$ between the density $\ensuremath{\rho}$ and the chemical potential $\ensuremath{\mu},$ valid in the range of convergence of Mayer series. The function F is equal to the sum of all rooted multiply connected graphs. Using Kac's scaling ${V}_{\ensuremath{\gamma}}(\mathbf{r})={\ensuremath{\gamma}}^{3}V(\ensuremath{\gamma}r),$ we prove that in the mean-field limit $\stackrel{\ensuremath{\rightarrow}}{\ensuremath{\gamma}}0,$ only the tree diagrams contribute and function F reduces to the free gas density. We also investigate how to extend the validity of the self-consistent relation beyond the convergence radius of the Mayer series (vicinity of Bose-Einstein condensation), and study the dominant corrections to the mean field. At the lowest order, the form of function F is shown to depend on a single polymer partition function for which we derive the lower and the upper bounds and on the resummation of ring diagrams which can be analytically performed.

Abstract The functional integral representation of the density matrix at thermal equilibrium in non-relativistic quantum mechanics (QM) with many degrees of freedom, in the grand canonical formulation is introduced. In QM, Hamiltonians H(p,q) can be also expressed in terms of creation and annihilation operators, a method adapted to the study of perturbed harmonic oscillators. In the holomorphic formalism, quantum operators act by multiplication and differentiation on a vector space of analytic functions. Alternatively, they can also be represented by kernels, functions of complex variables that correspond in the classical limit to a complex parametrization of phase space. The formalism is adapted to the description of many-body boson systems. To this formalism corresponds a path integral representation of the density matrix at thermal equilibrium, where paths belong to complex spaces, instead of the more usual position–momentum phase space. A parallel formalism can be set up to describe systems with many fermion degrees of freedom, with Grassmann variables replacing complex variables. Both formalisms can be generalized to quantum gases of Bose and Fermi particles in the grand canonical formulation. Field integral representations of the corresponding quantum partition functions are derived.

Abstract The focus of Chapter 12 is the Feynman path integral formulations of quantum mechanics and quantum statistical mechanics. The connection between real-time quantum propagator and the density matrix is established via the Wick rotation, and a Trotter expansion is used to derive discrete path integral expressions for both. The continuous limit of the discrete path integral is derived to yield the functional integral formulation of the path integral. The construction of estimators and their averages for computing quantum observables is discussed. Next, the path integral is extended to incorporate Boltzmann, Fermi-Dirac, and Bose-Einstein statistics, and a useful recursive formula for the partition function is derived that accelerates convergence by building up N-body partition functions from those of smaller systems. Quantum free energies are discussed, and algorithms for the evaluation of path integrals using molecular dynamics or Monte Carlo are presented. The chapter concludes with a discussion of higher-order factorizations and ring-polymer contraction methods to reduce the computational overhead of path-integral calculations

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.

Discretizations of the Feynman-Kac path integral representation of the quantum mechanical density matrix are investigated. Each infinite-dimensional path integral is approximated by a Riemann integral over a finite-dimensional function space, by restricting the integration to a subspace of all admissible paths. Using this process, a wide class of methods can be derived, with each method corresponding to a different choice for the approximating subspace. The traditional ``short-time'' approximation and ``Fourier discretization'' can be recovered from this approach, using linear and spectral basis functions respectively. As an illustration, a novel method is formulated using cubic elements and is shown to have improved convergence properties when applied to a simple model problem.