Computational difficulties aside, nonequilibrium Green's functions appear ideally suited for investigating the dynamics of central nuclear reactions. Many particles actively participate in those reactions. At the two energy extremes for the collisions, the limiting cases of the Green's function approach have been successful: the time-dependent Hartree-Fock theory at low energy and Boltzmann equation at high. The strategy for computational adaptation of the Green's function to central reactions is discussed. The strategy involves, in particular, incremental progression from one to three dimensions to develop and assess approximations, discarding of far-away function elements, use of effective interactions and preparation of initial states for the reactions through adiabatic switching. At this stage we concentrate on inclusion of correlations in one dimension, where relatively few approximations are needed, and we carry out reference calculations that can benchmark approximations needed for more dimensions. We switch on short-range interactions generating the correlations adiabatically in the Kadanoff-Baym equations to arrive at correlated ground states for uniform matter. As the energy of the correlated matter does not quite match the expectations for nuclear matter we add mean field to arrive at the match in energy. From there on, we move to finite systems. In switching on the correlations we observe emergence of extended tails in momentum distributions and evolution of single particle occupations away from 1 and 0.
Computational difficulties aside, nonequilibrium Green's functions appear ideally suited for investigating the dynamics of central nuclear reactions. Many particles actively participate in those reactions. At the two energy extremes for the collisions, the limiting cases of the Green's function approach have been successful: the time-dependent Hartree-Fock theory at low energy and Boltzmann equation at high. The strategy for computational adaptation of the Green's function to central reactions is discussed. The strategy involves, in particular, incremental progression from one to three dimensions to develop and assess approximations, discarding of far-away function elements, use of effective interactions and preparation of initial states for the reactions through adiabatic switching. At this stage we concentrate on inclusion of correlations in one dimension, where relatively few approximations are needed, and we carry out reference calculations that can benchmark approximations needed for more dimensions. We switch on short-range interactions generating the correlations adiabatically in the Kadanoff-Baym equations to arrive at correlated ground states for uniform matter. As the energy of the correlated matter does not quite match the expectations for nuclear matter we add mean field to arrive at the match in energy. From there on, we move to finite systems. In switching on the correlations we observe emergence of extended tails in momentum distributions and evolution of single particle occupations away from 1 and 0.
Abstract. Nonequilibrium Green’s functions represent underutilized means of studying the time evolution of quantum manybody systems. In view of a rising computer power, an effort is underway to apply the Green’s functions formalism to the dynamics of central nuclear reactions. As the first step, mean-field evolution for the density matrix for colliding slabs is studied in one dimension. Strategy to extend the dynamics to correlations is described. Keywords: Green’s functions, Kadanoff-Baym equations, time-dependent Hartree-Fock, nuclear reactions PACS: 24.10.-i, 24.10.Cn
Nonequilibrium Green's functions represent a promising tool for describing central nuclear reactions. Even at the single-particle level, though, the Green's functions contain more information that computers may handle in the foreseeable future. In this study, we explore slab collisions in one dimension, first in the mean field approximation and demonstrate that only function elements close to the diagonal in arguments are relevant, in practice, for the reaction calculations. This bodes well for the application of the Green's functions to the reactions. Moreover we demonstrate that an initial state for a reaction calculation may be generated through adiabatic transformation of interactions. Finally, we report on our progress in incorporating correlations into the dynamic calculations.
Semiclassical time-dependent approaches are nowadays able to describe energetic central collisions of heavy isotopes with minimal assumptions. Simulations in the mean-field picture have provided insight on both nuclear structure and low-energy many-body reaction mechanisms. In this context, nonequilibrium Greens functions techniques have the potential to improve the description of the time evolution of nuclear systems by introducing effects beyond the mean-field. We describe a first attempt to use the Kadanoff-Baym dynamics for one-dimensional nuclear systems, with a particular emphasis on the process of correlation buildup.
Non-equilibrium Green’s Function (NGF) method is a powerful tool for studying the evolution of quantum many-body systems. Different types of correlations can be systematically incorporated within the formalism. The time evolution of the single-particle Green’s functions is described in terms of the Kadanoff-Baym equations. The current work initially focuses on introducing the correlations within infinite nuclear matter in one dimension and then in a finite system in the NGF approach. Starting from the harmonic oscillator Hamiltonian, by switching on adiabatically the mean-field and correlations simultaneously, a correlated state with ground-state characteristics is arrived at within the NGF method. Furthermore the use of cooling to for improving the adiabatic switching is explored.
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 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.