Predictor-corrector method based on dynamic mode decomposition for tensor-train nonequilibrium Green's function calculations

Abstract

The nonequilibrium Green's function (NEGF) formalism is a powerful tool to study the nonequilibrium dynamics of correlated lattice systems, but its applicability to realistic system sizes and long timescales is limited by unfavorable memory scaling. While compressed representations, such as the recently introduced quantics tensor train (QTT) format, alleviate the memory bottleneck, the efficiency of QTT-NEGF calculations is hindered by poor initializations and slow or unstable convergence of globally updated self-consistent iterations. Here, we introduce a predictor-corrector solver for QTT-NEGF simulations that combines dynamic mode decomposition (DMD) extrapolation with the recently proposed causality-preserving block-time-stepping updates. The DMD predictor supplies accurate initial guesses that reduce the iteration count of the calculation, while the block-time-stepping correction ensures stable convergence even for long propagation intervals. Applying this method to the Hubbard model on a $32\times 32$ lattice within the nonequilibrium $GW$ approximation, we demonstrate stable propagation up to times of $t_\mathrm{max}=512$ inverse hoppings, surpassing the capabilities of both matrix-based implementations and previous QTT solvers. Our contribution is twofold. (i) We integrate tensor dynamic mode decomposition with the QTT representation, which establishes a general framework that is not limited to NEGFs. (ii) We demonstrate its practical benefits in NEGF simulations, where it enables stable and efficient access to unprecedented timescales at high momentum resolution, thereby advancing controlled studies of long-time dynamics and nonequilibrium steady states in correlated lattice systems.