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Green function hierarchy for open shells

Christian Brouder

Published Jan 1, 2005• 0 citations
Publisher

Abstract

\n \nIn many systems containing open shell ions, the wave function of\nthe ions cannot be described by a single Slater determinant. This\ninvalidates standard many-body theory and requires the use of\nnonequilibrium quantum field theory with initial correlations.\nQuantum group techniques are used here to deal with this\ncombinatorially complex theory. The hierarchy of interacting\nGreen functions for general initial correlations is derived and\nthe case of a system with two-particle correlations is treated in\ndetail.\n\n

DOI
10.1209/epl/i2005-10134-y/pdf

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\n \nIn many systems containing open shell ions, the wave function of\nthe ions cannot be described by a single Slater determinant. This\ninvalidates standard many-body theory and requires the use of\nnonequilibrium quantum field theory with initial correlations.\nQuantum group techniques are used here to deal with this\ncombinatorially complex theory. The hierarchy of interacting\nGreen functions for general initial correlations is derived and\nthe case of a system with two-particle correlations is treated in\ndetail.\n\n
In many systems containing open shell ions, the wave function of the ions cannot be described by a single Slater determinant. This invalidates standard many-body theory and requires the use of nonequilibrium quantum field theory with initial correlations. Quantum group techniques are used here to deal with this combinatorially complex theory. The hierarchy of interacting Green functions for general initial correlations is derived and the case of a system with two-particle correlations is treated in detail.
The many-body theory of degenerate systems is described in detail. More generally, this theory applies to systems with an initial state that cannot be described by a single Slater determinant. The double-source (or closed-time-path) formalism of nonequilibrium quantum field theory is used to derive an expression for the average value of a product of interacting fields when the initial state is not the vacuum or a Slater determinant. Quantum group techniques are applied to derive the hierarchy of unconnected Green functions and the hierarchy of connected ones.
A general theory of long range correlations in the ground state of a closed shell nucleus is outlined, using a number of ideas introduced or adumbrated, but not always successfully developed, in previous work of the authors and others. These include the following: (i) Any operator can be formally expressed as a series in particle-hole (p-h) excitation and destruction operators which should converge rapidly for a suitable choice of single-particle basis at the closed shells. By means of these relations and with the help of sum rules all observables can be computed without the explicit use of wave functions. (ii) For a fixed choice of single-particle basis, the ground state energy can be computed from a variational principle in which in lowest nontrivial approximation, in consequence of (i), the parameters are amplitudes of the same type as occur in the random phase approximation (RPA). The precise relation to RPA is fully detailed. (iii) The single particle basis chosen is the natural orbital basis of Lowdin, which presents itself as the obvious choice both for formulation of the dynamics and for the algorithm of solution. (iv) Though the theory deals with pairs of fermion operators, particular attention is paid that all Pauli principle restrictions are satisfied. (v) It is verified that in the perturbation limit, known results are reproduced. The method is generally applicable to any system for which the correlations can be viewed as particle-hole excitations with respect to a reference Slater determinant.
Preparation, I have often said, is rightly two-thirds of any venture. Amelia Earhart Summary Correlation functions provide a direct way to characterize and analyze many-body systems, both theoretically and experimentally. In this chapter we review the properties of one- and two-body correlation functions in quantum systems, with emphasis on several key quantities: static density correlations that determine the energy and thermodynamic potentials, dynamic correlation functions such as response functions that describe excitations of the system, and Green's functions that are basic tools in the theory of interacting many-body systems. Correlation functions are central quantities in the description of interacting many-body systems, both in the theoretical formulation and in the analysis of experiments. In contrast to single numbers like the total energy, correlation functions reveal far more information about the electrons, how they arrange themselves, and the spectra of their excitations. In contrast to the many-body wavefunctions that contain all the information on the system, correlation functions extract the information most directly relevant to experimentally measurable properties. Dynamic current–current correlation functions are sufficient to determine the electrical and optical properties: one-body Green's functions describe the spectra of excitations when one electron is added to or removed from the system, static and dynamic correlations are measured using scattering techniques, and so forth. In this chapter we present the basic definitions and properties of correlation functions and Green's functions that are the basis for much of the developments in the following chapters. In general, a correlation function quantifies the correlation between two or more quantities at different points in space r , time t , or spin σ . Very often the correlation function can be specified as a function of the Fourier-transformed variables, momentum (wavevector) k , and frequency ω . It is useful to distinguish between a dynamic correlation function which describes the correlation between events at different times and a static or equal-time correlation function, by which we mean that of a property measured or computed with “snapshots” of the system. Also, the different correlation functions can be classified by the number of particles and/or fields involved.
We develop a general variational theory for inhomogeneous Fermi systems such as the electron gas in a metal surface, the surface of liquid 3He^{3}\mathrm{He}3He, or simple models of heavy nuclei. The ground-state wave function is expressed in terms of two-body correlations, a one-body attenuation factor, and a model-system Slater determinant. Massive partial summations of cluster expansions are performed by means of Born-Green-Yvon and hypernetted-chain techniques. An optimal single-particle basis is generated by a generalized Hartree-Fock equation in which the two-body correlations screen the bare interparticle interaction. The optimization of the pair correlations leads to a state-averaged random-phase-approximation equation and a strictly microscopic determination of the particle-hole interaction.