0000000001166058
AUTHOR
Y. Pavlyukh
Time-linear scaling nonequilibrium Green's function methods for real-time simulations of interacting electrons and bosons. I : Formalism
Simulations of interacting electrons and bosons out of equilibrium, starting from first principles and aiming at realistic multiscale scenarios, is a grand theoretical challenge. Here, using the formalism of nonequilibrium Green's functions and relying in a crucial way on the recently discovered time-linear formulation of the Kadanoff-Baym equations, we present a versatile toolbox for the simulation of correlated electron-boson dynamics. A large class of methods are available, from the Ehrenfest to the dressed GD for the treatment of electron-boson interactions in combination with perturbative, i.e., Hartree-Fock and second-Born, or nonperturbative, i.e., GW and T matrices either without or…
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…
Time-linear scaling nonequilibrium Green's function method for real-time simulations of interacting electrons and bosons. II : Dynamics of polarons and doublons
Nonequilibrium dynamics of the open chain Holstein-Hubbard model is studied using the linear time-scaling GKBA+ODE scheme developed in Pavlyukh et al. [Phys. Rev. B 105, 125134 (2022)]. We focus on the set of parameters relevant for photovoltaic materials, i.e., a pair of electrons interacting with phonons at the crossover between the adiabatic and antiadiabatic regimes and at moderately large electron-electron interaction. By comparing with exact solutions for two corner cases, we demonstrate the accuracy of the T matrix (in the pp channel) and the second-order Fan (GD) approximations for the treatment of electronic (e−e) and electron-phonon (e-ph) correlations, respectively. The feedback …