We present a Kadanoff-Baym formalism to study time-dependent phenomena for systems of interacting electrons and phonons in the framework of many-body perturbation theory. The formalism takes correctly into account effects of the initial preparation of an equilibrium state and allows for an explicit time-dependence of both the electronic and phononic degrees of freedom. The method is applied to investigate the charge neutral and non-neutral excitation spectra of a homogeneous, two-site, two-electron Holstein model. This is an extension of a previous study of the ground state properties in the Hartree (H), partially self-consistent Born (Gd) and fully self-consistent Born (GD) approximations published in Säkkinen et al. [J. Chem. Phys. 143, 234101 (2015)]. Here, the homogeneous ground state solution is shown to become unstable for a sufficiently strong interaction while a symmetry-broken ground state solution is shown to be stable in the Hartree approximation. Signatures of this instability are observed for the partially self-consistent Born approximation but are not found for the fully self-consistent Born approximation. By understanding the stability properties, we are able to study the linear response regime by calculating the density-density response function by time-propagation. This amounts to a solution of the Bethe-Salpeter equation with a sophisticated kernel. The results indicate that none of the approximations is able to describe the response function during or beyond the bipolaronic crossover for the parameters investigated. Overall, we provide an extensive discussion on when the approximations are valid and how they fail to describe the studied exact properties of the chosen model system.
In modern quantum many-body physics, the Kadanoff-Baym equations have become a crucial component in the treatment of strongly and weakly correlated systems far from equilibrium. From the one-particle Green function
G(
t,${t}^{\ensuremath{'}}$), they allow for the calculation of time-dependent expectation values of all one-particle observables and the total energy. In this work, for isolated Coulomb systems, the numerical behavior of the Kadanoff-Baym equations is investigated. The electron density dynamics are damped to an unphysical homogeneous density distribution, across both the linear and nonlinear response regimes. Unphysical features are shown to exist for $\mathrm{\ensuremath{\Phi}}$-derivable self-energy approximations, such as Hartree-Fock, second-Born, or $G\phantom{\rule{0}{0ex}}W$, in Hubbard and Coulomb systems, irrespective of interaction strength. With this degree of universality, these findings are pertinent to all two-time formalisms, and suggest the need for a different approach to the dynamics of quantum systems.
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.
The time evolution in quantum many-body systems after external excitations is attracting high interest in many fields, including dense plasmas, correlated solids, laser-excited materials, or fermionic and bosonic atoms in optical lattices. The theoretical modeling of these processes is challenging, and the only rigorous quantum-dynamics approach that can treat correlated fermions in two and three dimensions is nonequilibrium Green functions (NEGF). However, NEGF simulations are computationally expensive due to their
T3 scaling with the simulation duration
T. Recently,
T2 scaling was achieved with the generalized Kadanoff-Baym ansatz (GKBA), for the second-order Born (SOA) self energy, which has substantially extended the scope of NEGF simulations. In a recent Letter [Schl\"unzen et al., Phys. Rev. Lett. 124, 076601 (2020).] we demonstrated that GKBA-NEGF simulations can be efficiently mapped onto coupled time-local equations for the single-particle and two-particle Green functions on the time diagonal, hence the method has been called the G1-G2 scheme. This allows one to perform the same simulations with order
T1 scaling, both for SOA and
GW self energies giving rise to a dramatic speedup. Here we present more details on the G1-G2 scheme, including derivations of the basic equations including results for a general basis, for Hubbard systems, and for jellium. Also, we demonstrate how to incorporate initial correlations into the G1-G2 scheme. Further, the derivations are extended to a broader class of self energies, including the
T matrix in the particle-particle and particle-hole channels and the dynamically-screened-ladder approximation. Finally, we demonstrate that, for all self energies, the CPU-time scaling of the G1-G2 scheme with the basis dimension
Nb can be improved compared to our first report: The overhead compared to the original GKBA is not more than an additional factor
Nb, even for Hubbard systems.
I review the way the many-body Green functions are used to renormalize the perturbation theory of correlated fermions. The Green functions are introduced to implement systematically dynamical corrections to the static mean-field theory. The renormalizations enter the perturbation theory via self-consistent evaluations of one-particle and two-particle Green functions. The one-particle self-consistency is discussed within the Baym-Kadanoff construction. We point to an inherent dichotomy of the Baym-Kadanoff approach in the relation between one and two-particle Green functions. They are the Schwinger-Dyson equation, directly derived from the generating Luttinger-Ward functional, and the Ward identity. The latter imposes a severe restriction on the two-particle irreducible vertex and is not guaranteed in the Baym-Kadanoff approach. No approximate theory is capable to obey both relations. I further discuss the two-particle approach with two-particle renormalizations that offers a way to reconcile the Schwinger-Dyson equation and the Ward identity. The two-particle irreducible vertex from the critical Bethe-Salpeter equation becomes a generating functional in the two-particle renormalization of the perturbation theory. The irreducible vertex is used in the Ward identity to determine the order parameter beyond the critical point and in the Bethe-Salpeter equation representing the vertex of the Schwinger-Dyson equation to determine the spectral self-energy in such a way that the thermodynamic critical behavior from both equations is qualitatively the same. Finally, I discuss a static mean-field-like approximation with a renormalized effective interaction determined self-consistently that leads to a qualitatively correct description of strong electron correlations in impurity and lattice models.
This chapter describes the salient properties of zero-temperature, real-time finite temperature, and thermal Green's functions in turn. It considers the effect of the energy and momentum dependence of the self-energy on quasiparticle propagation in an interacting Fermi system. The chapter illustrates the major points for the case of a nucleon in translationally invariant nuclear matter. Although Green's functions were introduced because of their physical connection to response functions, they contain sufficient information to evaluate all ground state observables or thermal averages. The real-time Green's function, which describes the physical response of a system, may thereby, be obtained from the thermal Green's function. The essential point in relating the optical potential to the self-energy is the observation that the wave function can be written in terms of the one-particle Green's function. A good approximation to the response may be obtained using the response function for a non-interacting Fermi gas corrected for the medium dependence of the nucleon self-energy.