Time-Linear Quantum Transport Simulations with Correlated Nonequilibrium Green's Functions.

We present a time-linear scaling method to simulate open and correlated quantum systems out of equilibrium. The method inherits from many-body perturbation theory the possibility to choose selectively the most relevant scattering processes in the dynamics, thereby paving the way to the real-time characterization of correlated ultrafast phenomena in quantum transport. The open system dynamics is described in terms of an "embedding correlator" from which the time-dependent current can be calculated using the Meir-Wingreen formula. We show how to efficiently implement our approach through a simple grafting into recently proposed time-linear Green's function methods for closed systems. Electron-electron and electron-phonon interactions can be treated on equal footing while preserving all fundamental conservation laws.

Real-Time GW: Toward an Ab Initio Description of the Ultrafast Carrier and Exciton Dynamics in Two-Dimensional Materials.

We demonstrate the feasibility of the time-linear scaling formulation of the GW method [Phys. Rev. Lett. 124, 076601 (2020)PRLTAO0031-900710.1103/PhysRevLett.124.076601] for ab initio simulations of optically driven two-dimensional materials. The time-dependent GW equations are derived and solved numerically in the basis of Bloch states. We address carrier multiplication and relaxation in photoexcited graphene and find deviations from the typical exponential behavior predicted by the Markovian Boltzmann approach. For a resonantly pumped semiconductor we discover a self-sustained screening cascade leading to the Mott transition of coherent excitons. Our results draw attention to the importance of non-Markovian and dynamical screening effects in out-of-equilibrium phenomena.

Erratum: Padé resummation of many-body perturbation theories.

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Padé resummation of many-body perturbation theories.

In a typical scenario the diagrammatic many-body perturbation theory generates asymptotic series. Despite non-convergence, the asymptotic expansions are useful when truncated to a finite number of terms. This is the reason for the popularity of leading-order methods such as the GW approximation in condensed matter, molecular and atomic physics. Appropriate truncation order required for the accurate description of strongly correlated materials is, however, not known a priori. Here an efficient method based on the Padé approximation is introduced for the regularization of perturbative series allowing to perform higher-order self-consistent calculations and to make quantitative predictions on the convergence of many-body perturbation theories. The theory is extended towards excited states where the Wick theorem is not directly applicable. Focusing on the plasmon-assisted photoemission from graphene, we treat diagrammatically electrons coupled to the excited state plasmons and predict new spectral features that can be observed in the time-resolved measurements.

Vertex Corrections for Positive-Definite Spectral Functions of Simple Metals.

We present a systematic study of vertex corrections in a homogeneous electron gas at metallic densities. The vertex diagrams are built using a recently proposed positive-definite diagrammatic expansion for the spectral function. The vertex function not only provides corrections to the well known plasmon and particle-hole scatterings, but also gives rise to new physical processes such as the generation of two plasmon excitations or the decay of the one-particle state into a two-particle-one-hole state. By an efficient Monte Carlo momentum integration we are able to show that the additional scattering channels are responsible for a reduction of the bandwidth, the appearance of a secondary plasmon satellite below the Fermi level, and a substantial redistribution of spectral weights. The feasibility of the approach for first-principles band-structure calculations is also discussed.

Communication: Superatom molecular orbitals: new types of long-lived electronic states.

We present ab initio calculations of the quasiparticle decay times in a Buckminsterfullerene based on the many-body perturbation theory. A particularly lucid representation arises when the broadening of the quasiparticle states is plotted in the angular momentum (l) and energy (ε) coordinates. In this representation the main spectroscopic features of the fullerene consist of two occupied nearly parabolic bands, and delocalized plane-wave-like unoccupied states with a few long-lived electronic states (the superatom molecular orbitals, SAMOs) embedded in the continuum of Fermi-liquid states. SAMOs have been recently uncovered experimentally by Feng et al. [Science 320, 359 (2008)] using scanning tunneling spectroscopy. The present calculations offer an explanation of their unusual stability and unveil their long-lived nature making them good candidates for applications in the molecular electronics. From the fundamental point of view these states illustrate a concept of the Fock-space localization [B. L. Altshuler, Y. Gefen, A. Kamenev, and L. S. Levitov, Phys. Rev. Lett. 78, 2803 (1997)] with properties drastically different from the Fermi-liquid excitations.

Decay of hybridized electronic states of a Na cluster on Cu(001).

The electronic properties of a Na9+ cluster are markedly changed when deposited on a Cu(001) surface. Particularly, the lifetime of the (hybridized) single-particle electronic states are drastically enhanced indicating a change in electronic correlations upon absorption. To capture this effect, we developed a Green's function approach based on the configuration interaction technique. The calculated lifetimes (16.5 to 33 fs) of excited electronic states are in line with experimental observations. Our new method demonstrates the feasibility of accounting accurately for electronic correlation in large, nonperiodic systems.