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arXiv:2012.11257 · Physical review. B./Physical review. B

Comparing scattering rates from Boltzmann and dynamical mean-field theory

Michael Wais, Josef Kaufmann, Marco Battiato, Karsten Held

Published May 21, 2021• 4 citations
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Abstract

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.

DOI
10.1103/physrevb.103.205141

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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.
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 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 study the Mott metal-insulator transition in the two-band Hubbard model with different hopping amplitudes t1 and t2 for the two orbitals on the two-dimensional square lattice by using non-magnetic variational wave functions, similarly to what has been considered in the limit of infinite dimensions by dynamical mean-field theory. We work out the phase diagram at half filling (i.e. two electrons per site) as a function of R = t2/t1 and the on-site Coulomb repulsion U, for two values of the Hund's coupling J = 0 and J/U = 0.1. Our results are in good agreement with previous dynamical mean-field theory calculations, demonstrating that the non-magnetic phase diagram is only slightly modified from infinite to two spatial dimensions. Three phases are present: a metallic one, for small values of U, where both orbitals are itinerant; a Mott insulator, for large values of U, where both orbitals are localized because of the Coulomb repulsion; and the so-called orbital-selective Mott insulator (OSMI), for small values of R and intermediate Us, where one orbital is localized while the other one is still itinerant. The effect of the Hund's coupling is two-fold: on one side, it favors the full Mott phase over the OSMI; on the other side, it stabilizes the OSMI at larger values of R.
The evolution from an anomalous metallic phase to a Mott insulator within the two-dimensional Hubbard model is investigated by means of the cellular dynamical mean-field theory. We show that approaching the density-driven Mott metal-insulator transition the Fermi surface is strongly renormalized and the quasiparticle description breaks down in a very anisotropic fashion. Regions where the quasiparticles are strongly scattered (hot spots) and regions where the scattering rate is relatively weak (cold spot) form irrespective of whether the parent insulator has antiferromagnetic long-range order, while their location is not universal and is determined by the interplay of the renormalization of the scattering rate and the Fermi surface shape.
We present a large-scale combinatorial-diagrammatic computation of high-order contributions to the strong-coupling Kato-Takahashi perturbation series for the Hubbard model in high dimensions. The ground-state energy of the Mott-insulating phase is determined exactly up to the 15th order in 1/U1/U1/U. The perturbation expansion is extrapolated to infinite order and the critical behavior is determined using the Domb-Sykes method. We compare the perturbative results with two dynamical mean-field theory (DMFT) calculations using a quantum Monte Carlo method and a density-matrix renormalization group method as impurity solvers. The comparison demonstrates the excellent agreement and accuracy of both extrapolated strong-coupling perturbation theory and quantum Monte Carlo based DMFT, even close to the critical coupling where the Mott insulator becomes unstable.
The one-dimensional Mott metal-insulator transition is a typical strong correlation effect triggered by the Umklapp scattering. However, in a physical system, the Umklapp scattering coexists with the normal scattering, including both forward and backward scattering, which conserves the total momentum of scattered electrons. Therefore, it is not easy to quantify the contribution of the Umklapp scattering in a Mott metal-insulator transition. To resolve this difficulty, we propose to explore these scattering processes separately. We study the contribution of each scattering process in the one-dimensional Hubbard model using the momentum-space density-matrix renormalization group (kDMRG) and bosonization methods. Our kDMRG calculation confirms that the Mott charge gap results from the Umklapp scattering, but the normal scattering processes strongly renormalize its value. Furthermore, we present a scaling analysis of the Mott charge gap in the bosonization theory and show that the interplay between the Umklapp and forward scattering dictates the charge dynamics in the half-filled Hubbard model.