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Boltzmann without momentum conservation for strongly correlated dynamics

Michael Wais, Martin Eckstein, Roland C. Fischer, Philipp Werner, Marco Battiato, Karsten Held

Published Jun 7, 2018• 0 citations
OpenAlex

Abstract

We investigate the potential of a quantum Boltzmann equation without momentum conservation, i.e., a kinetic equation for the local distribution function, for describing correlated electron systems out of equilibrium. The equation can be derived either for the dynamics of well-defined quasi- particles, neglecting the momentum conservation of the scattering in the spirit of dynamical mean field theory (DMFT), or, equivalently, as the quantum Boltzmann equation for the local occupied density of states in non-equilibrium DMFT. The approach may thus be applied even in cases where well-defined quasiparticles do not exist, with the main assumption that the spectral function remains rigid under the non-equilibrium evolution. We compare the result of the Boltzmann equation to non-equilibrium DMFT for the case of photo-carrier relaxation in Mott insulators, where processes on very different timescales emerge, i.e., impact ionization, intra-Hubbard-band thermalization, and full thermalization. Since the Boltzmann without momentum conservation is much simpler, it may allow us to simulate more complicated systems, whole devices, and much longer times.

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We investigate the potential of a quantum Boltzmann equation without momentum conservation, i.e., a kinetic equation for the local distribution function, for describing correlated electron systems out of equilibrium. The equation can be derived either for the dynamics of well-defined quasi- particles, neglecting the momentum conservation of the scattering in the spirit of dynamical mean field theory (DMFT), or, equivalently, as the quantum Boltzmann equation for the local occupied density of states in non-equilibrium DMFT. The approach may thus be applied even in cases where well-defined quasiparticles do not exist, with the main assumption that the spectral function remains rigid under the non-equilibrium evolution. We compare the result of the Boltzmann equation to non-equilibrium DMFT for the case of photo-carrier relaxation in Mott insulators, where processes on very different timescales emerge, i.e., impact ionization, intra-Hubbard-band thermalization, and full thermalization. Since the Boltzmann without momentum conservation is much simpler, it may allow us to simulate more complicated systems, whole devices, and much longer times.
We investigate the potential of a quantum Boltzmann equation without momentum conservation for description of strongly correlated electron systems out of equilibrium. In a spirit similar to dynamical mean field theory (DMFT), the momentum conservation of the electron-electron scattering is neglected, which yields a time-dependent occupation function for the equilibrium spectral function, even in cases where well-defined quasiparticles do not exist. The main assumption of this method is that the spectral function remains sufficiently rigid under the nonequilibrium evolution. We compare the result of the quantum Boltzmann equation to nonequilibrium DMFT simulations for the case of photocarrier relaxation in Mott insulators, where processes on very different timescales emerge, i.e., impact ionization, intra-Hubbard-band thermalization, and full thermalization. Since quantum Boltzmann simulations without momentum conservation are computationally cheaper than nonequilibrium DMFT, this method allows the simulation of more complicated systems or devices, and to access much longer times.
We compute scattering rates for electrons in the two-dimensional Hubbard model for a one-orbital metal and Mott insulator and a two-orbital band insulator by means of dynamical mean-field theory (DMFT) and the Boltzmann scattering equation (BSE), which for the considered equilibrium scattering rates is equivalent to second order perturbation theory. As an intermediate method between both, we also consider the BSE without momentum conservation. In the weak interaction regime and for the band insulator, the last two agree to very good accuracy. The BSE with momentum conservation, on the other hand, shows slightly larger scattering rates, and a momentum differentiation of these on the Fermi surface. For the Mott insulator at strong interaction, the DMFT electron scattering rates are much larger and defy a BSE description. Noteworthy, the scattering rates for the band insulator are exceedingly small because---in contrast to the Mott insulator---impact ionization is not mediated by strong (density-density) Coulomb matrix elements.
Collective orders and photoinduced phase transitions in quantum matter can evolve on timescales which are orders of magnitude slower than the femtosecond processes related to electronic motion in the solid. Quantum Boltzmann equations can potentially resolve this separation of timescales, but are often constructed by assuming the existence of quasiparticles. Here we derive a quantum Boltzmann equation which only assumes a separation of timescales (taken into account through the gradient approximation for convolutions in time), but is based on a nonperturbative scattering integral, and makes no assumption on the spectral function such as the quasiparticle approximation. In particular, a scattering integral corresponding to nonequilibrium dynamical mean-field theory is evaluated in terms of an Anderson impurity model in a nonequilibrium steady state with prescribed distribution functions. This opens the possibility to investigate dynamical processes in correlated solids with quantum impurity solvers designed for the study of nonequilibrium steady states.
We investigate the relaxation of an approximately conserved charge in interacting quantum systems close to local equilibrium. To this end, we provide a pedagogical review of Zubarev's non-equilibrium statistical operator approach in the minimal setting of a single non-conserved charge and apply it to the problem at hand. We explicitly highlight the physical assumptions that lead to a local relaxation law: weak charge violation, a separation between the short timescale of microscopic correlations and the much longer timescale of charge relaxation, and the resulting loss of microscopic memory. Under these conditions, the leading relaxation rate is determined by an equilibrium correlation function of the charge-violating operator. We show that the same result follows from a simpler local-equilibrium construction based on the system's evolution over an intermediate timescale, providing a direct alternative for practical calculations and making the common physical ingredients of the two approaches explicit. Beyond the decay law itself, we relate the relaxation rate to the equilibrium diffusion of the same charge. We then allow the charge density to vary in space, which leads to a diffusion-relaxation equation. Finally, we illustrate the formalism through electroweak B+L\mathrm{B+L}B+L washout and a perturbative scalar model, where agreement with the linearized Boltzmann equation establishes a direct connection between equilibrium-correlator and kinetic descriptions.
We review the non-relativistic Green's-function approach to the kinetic equations for Fermi liquids far from equilibrium. The emphasis is on the consistent treatment of the off-shell motion between collisions and on the non-instant and non-local picture of binary collisions. The resulting kinetic equation is of the Boltzmann type, and it represents an interpolation between the theory of transport in metals and the theory of moderately dense gases. The free motion of particles is renormalised by various mean field and mass corrections in the spirit of Landau's quasiparticles in metals. The collisions are non-local in the spirit of Enskog's theory of non-ideal gases. The collisions are moreover non-instant, a feature which is absent in the theory of gases, but which is shown to be important for dense Fermi systems. In spite of its formal complexity, the presented theory has a simple implementation within the Monte-Carlo simulation schemes. Applications in nuclear physics are given for heavy-ion reactions and the results are compared with the former theory and recent experimental data. The effect of the off-shell motion and the non-local and non-instant collisions on the dynamics of the system can be characterised in terms of thermodynamic functions such as the energy density or the pressure tensor. Non-equilibrium counterparts of these functions and the corresponding balance equations are derived and discussed from two points of view. Firstly, they are used to prove the conservation laws. Secondly, the role of individual microscopic mechanisms in fluxes of particles and momenta and in transformations of the energy is clarified.
Via the hierarchy of correlations, we study the Mott insulator phase of the Fermi-Hubbard model in the limit of strong interactions and derive a quantum Boltzmann equation describing its relaxation dynamics. In stark contrast to the weakly interacting case, we find that the scattering cross sections strongly depend on the momenta of the colliding quasiparticles and holes. Therefore, the relaxation towards equilibrium crucially depends on the spectrum of excitations. For example, for particle-hole excitations directly at the minimum of the (direct) Mott gap, the scattering cross sections vanish such that these excitations can have a very long lifetime.