Time-linear scaling NEGF methods for real-time simulations of interacting electrons and bosons. I. Formalism

Abstract

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 with exchange effects, for the treatment of the Coulomb interaction. In all cases the numerical scaling is linear in time and the equations of motion satisfy all fundamental conservation laws.

arXiv comment11 pages, 5 figures

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