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arXiv:nucl-th/0102059 · Physical Review C

Correlations in many-body systems with two-time Green’s functions

Hannes Köhler, Klaus Morawetz

Published Jul 13, 2001• 24 citations
arXivHTMLPDF

Abstract

The Kadanoff-Baym (KB) equations are solved numerically for infinite nuclear matter. In particular we calculate correlation energies and correlation times. Approximating the Green's functions in the KB collision kernel by the free Green's functions the Levinson equation is obtained. This approximation is valid for weak interactions and/or low densities. It relates to the extended quasiclassical approximation for the spectral function. Comparing the Levinson, Born, and KB calculations allows for an estimate of higher order spectral corrections to the correlations. A decrease in binding energy is reported due to spectral correlations and off-shell parts in the reduced density matrix.

DOI
10.1103/physrevc.64.024613

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The method of nonequilibrium Green functions (NEGFs) constitutes a solid framework to describe closed and open quantum systems. It captures situations far from equilibrium including arbitrary perturbations and correlations - effects higher than first order in the binary interactions. On the contrary, in the absence of external fields, it reduces to the imaginary-time Matsubara formalism. The abilities (and successes) of the method originate from its self-consistency and the conserving character of many-body approximations that are introduced by diagram technique. On this account, NEGFs have, now for a long time, brought insight into the dynamics of nuclear matter, non-ideal quantum gases and (semiconductor) plasmas. However, applications to localized, finite and strongly interacting systems have emerged only within the recent decade. The dynamical properties follow from quantum kinetic equations - the two-time Kadanoff-Baym equations for the one-particle NEGF - the numerical solution of which is the central topic of this thesis. The non-Markovian structure of these equations thereby inhibits an unlimited, gradual propagation of the nonequilibrium Green function: Any self-consistent, future dynamics of the system is tightly linked to the (complete) past by non-local self-energies. Further, the success in obtaining solutions is being diminished if the system under investigation is not isotropic or inhomogeneous and, in addition, the spatial topology (e.g., the charge carrier or spin density) needs to be resolved in time. On top of this, small isolated systems are generally not candidates showing fast decoherence which offers little hope for smooth and well-damped integration kernels. Despite these difficulties, the thesis at hand is devoted to the computation of the two-time NEGF for finite, closed systems of which ensembles of electrons bound by nuclei forming atoms or molecules are the most natural representatives. Here, in the spirit of the well-studied one-dimensional helium atom, the electron dynamics in model atoms and molecules is addressed in ab initio fashion. To render calculations possible in the first place, (i) a novel hybrid representation of the NEGF is introduced based on the conception of finite elements (FE) and the discrete variable representation (DVR), and (ii) a parallel algorithm is developed that allows for an efficient, well scalable distributed-memory computation of the full two-time Green function. The first point attributes plenty of flexibility and makes the method readily adjustable to different Hamiltonians avoiding the need to, by hand or in intricate numerical manner, calculate the whole bunch of matrix elements of one- and two-particle operators. Also, in consequence, it drastically simplifies the evaluation of self-energies. The second point makes the NEGF approach ready for large-scale, high-performance computing facilities, the resources (of computer power: mainly memory!) of which are indispensable for (some of) the calculations presented. The applicability of the developed methods is demonstrated inter alia on the basis of helium, beryllium, hydrogen and lithium hydride modeled in one spatial dimension whereby electron-electron correlations are treated in the second(-order) Born approximation. After a thorough discussion on the self-consistent ground states, the thesis focuses on the electron dynamics in the linear response regime as well as in the presence of strong external fields. Overall, to assess the the performance of the second Born approximation, the results are compared to the Hartree-Fock approximation, on the one hand, and to the exact solution of the time-(in)dependent Schrödinger equation, on the other hand. In addition, aiming at the possibility of extended time-dependent calculations, the behavior of the generalized Kadanoff-Baym ansatz is discussed.

•Nov 18, 2011•13 citations
The Kadanoff-Baym (KB) equations are solved numerically for infinite nuclear matter. In particular we calculate correlation energies and correlation times. Approximating the Green's functions in the KB collision kernel by the free Green's functions the Levinson equation is obtained. This approximation is valid for weak interactions and/or low densities. It relates to the extended quasiclassical approximation for the spectral function. Comparing the Levinson, Born, and KB calculations allows for an estimate of higher order spectral corrections to the correlations. A decrease in binding energy is reported due to spectral correlations and off-shell parts in the reduced density matrix.
Widths of low-lying states in nuclei are of the order of 30 MeV. These large widths are a consequence of the strong interactions leading to a strongly correlated many body system at the typical densities of nuclear matter. Nevertheless ''traditional'' Brueckner calculations treat these states as quasiparticles i.e. with spectral functions of zero widths. The width is related to the imaginary part of the selfenergy and is included selfconsistently in an extension of the Brueckner theory using T -matrix and Green's function (GF) techniques. A more general formulation applicable also to non-equilibrium systems is contained in the Kadanoff-Baym (KB) equations while still maintaining the basic many-body techniques of Brueckner theory. In the present work the two-time KB-equations are timestepped along the imaginary timeaxis to calculate the binding energy of nuclear matter as a function of density, including the spectral widths self-consistently. These zero temperature calculations are compared with quasiparticle calculations. The inclusion of the selfconsistent widths are found to add several MeV to the binding. The spectral widths are due to the long-ranged correlations. Short ranged correlations decrease rather than increase the binding. The method is easily extended to nonzero temperatures where the importance of the widths are expected to increase.
In a previous publication [H. S. K\"ohler, Phys. Rev. C 51, 3232 (1995)] equilibration rates were studied for an extended system of nonequilibrium nuclear matter. The two-time Green's functions in the Kadanoff-Baym (KB) formalism were solved numerically. These quantum-mechanical calculations were compared with the Markovian (semi)classical Uehling-Uhlenbeck collision term often used in the analysis of collisions between heavy ions. The equilibration was found to be substantially slowed down by quantum effects. The theoretical as well as experimental study of nonequilibrium systems is of course of great interest in many areas of physics, e.g., within the realm of quantum transport in solid state devices. On the theoretical side various methods and approximations are the subject of intensive study. By the KB ansatz, for example, the equations can be simplified to a one-time kinetic equation while preserving the non-Markovian character. The generalized KB (GKB) ansatz of Lipavsky, Spicka, and Velicky [Phys. Rev. B 34, 6933 (1986)] is often preferred. In this paper approximations based upon the GKB ansatz are discussed in relation to the exact KB formalism. Numerical comparisons are made for both the strongly interacting nuclear medium as well as an electron plasma. A non-Markovian collision integral, including memory effects in a quasiparticle approximation, is often discussed in the literature. It is found that this approximation appreciably overestimates the collision rates even more than the classical (Boltzmann) approximation. The inclusion of a width in the spectral function, i.e., going beyond the quasiparticle approximation, gives considerable improvement. The competition between the memory and correlation effects is found to lead to an anomalous saturation of the relaxtion rate. \textcopyright{} 1996 The American Physical Society.
Linear density response functions are calculated for symmetric nuclear matter of normal density by time-evolving two-time Green's functions in real time. Of particular interest is the effect of correlations. The system is therefore initially time-evolved with a collision term calculated in a direct Born approximation until fully correlated. An external time-dependent potential is then applied. The ensuing density fluctuations are recorded to calculate the density response. This method was previously used by Kwong and Bonitz for studying plasma oscillations in a correlated electron gas. The energy-weighted sum-rule for the response function is guaranteed by using conserving self-energy insertions as the method then generates the full vertex-functions. These can alternatively be calculated by solving a Bethe -Salpeter equation as done in works by Bozek et al. The (first order) mean field is derived from a momentum-dependent (non-local) interaction while 2 nd order self-energies are calculated using a particle-hole two-body effective (or residual) interaction given by a gaussian local potential. We show results of calculations of the response function S(ɷ, q 0 ) for q 0 = 0.2, 0.4 and 0.8 fm -1 . Comparison is made with the nucleons being un-correlated i.e. with only the first order mean field included. We discuss the relation of our work with the Landau quasi-particle theory as applied to nuclear systems by Babu and Brown and followers.
The Green’s function method in the Kadanoff-Baym version provides a basic theory for nuclear dynamics which is applicable also to nonzero temperature and to nonequilibrium systems. At the same time, it maintains the basic many-body techniques of the Brueckner theory that makes reasonable a comparison of the numerical results of the two methods for equilibrium systems. The correct approximation to the spectral function which takes into account the widths of energy levels is offered and discussed, and the comparison of the values of binding energy in the two methods is produced.
On the basis of the Kadanoff-Baym (KB) version of the time-dependent Green's function method, an Ansatz for the approximation of a spectral function is offered. The Ansatz possesses all the advantages of quasiparticle and extended quasiparticle approximations and satisfies the KB equation for a spectral function in the case of slightly nonequilibrium system when disturbances in space and time are taken into consideration in the gradient approximation. This feature opens opportunities for the microscopic derivation of the Landau kinetic equation for the quasiparticle distribution function of the normal Fermi liquid and provides the widening of these equations' temperature range of validity.
The method of nonequilibrium Green functions (NEGFs) constitutes a solid framework to describe closed and open quantum systems. It captures situations far from equilibrium including arbitrary perturbations and correlations - effects higher than first order in the binary interactions. On the contrary, in the absence of external fields, it reduces to the imaginary-time Matsubara formalism. The abilities (and successes) of the method originate from its self-consistency and the conserving character of many-body approximations that are introduced by diagram technique. On this account, NEGFs have, now for a long time, brought insight into the dynamics of nuclear matter, non-ideal quantum gases and (semiconductor) plasmas. However, applications to localized, finite and strongly interacting systems have emerged only within the recent decade. The dynamical properties follow from quantum kinetic equations - the two-time Kadanoff-Baym equations for the one-particle NEGF - the numerical solution of which is the central topic of this thesis. The non-Markovian structure of these equations thereby inhibits an unlimited, gradual propagation of the nonequilibrium Green function: Any self-consistent, future dynamics of the system is tightly linked to the (complete) past by non-local self-energies. Further, the success in obtaining solutions is being diminished if the system under investigation is not isotropic or inhomogeneous and, in addition, the spatial topology (e.g., the charge carrier or spin density) needs to be resolved in time. On top of this, small isolated systems are generally not candidates showing fast decoherence which offers little hope for smooth and well-damped integration kernels. Despite these difficulties, the thesis at hand is devoted to the computation of the two-time NEGF for finite, closed systems of which ensembles of electrons bound by nuclei forming atoms or molecules are the most natural representatives. Here, in the spirit of the well-studied one-dimensional helium atom, the electron dynamics in model atoms and molecules is addressed in ab initio fashion. To render calculations possible in the first place, (i) a novel hybrid representation of the NEGF is introduced based on the conception of finite elements (FE) and the discrete variable representation (DVR), and (ii) a parallel algorithm is developed that allows for an efficient, well scalable distributed-memory computation of the full two-time Green function. The first point attributes plenty of flexibility and makes the method readily adjustable to different Hamiltonians avoiding the need to, by hand or in intricate numerical manner, calculate the whole bunch of matrix elements of one- and two-particle operators. Also, in consequence, it drastically simplifies the evaluation of self-energies. The second point makes the NEGF approach ready for large-scale, high-performance computing facilities, the resources (of computer power: mainly memory!) of which are indispensable for (some of) the calculations presented. The applicability of the developed methods is demonstrated inter alia on the basis of helium, beryllium, hydrogen and lithium hydride modeled in one spatial dimension whereby electron-electron correlations are treated in the second(-order) Born approximation. After a thorough discussion on the self-consistent ground states, the thesis focuses on the electron dynamics in the linear response regime as well as in the presence of strong external fields. Overall, to assess the the performance of the second Born approximation, the results are compared to the Hartree-Fock approximation, on the one hand, and to the exact solution of the time-(in)dependent Schrödinger equation, on the other hand. In addition, aiming at the possibility of extended time-dependent calculations, the behavior of the generalized Kadanoff-Baym ansatz is discussed.