Dynamic mode decomposition for extrapolating nonequilibrium Green?s-function dynamics

doi:10.1103/PhysRevB.107.075107

Dynamic mode decomposition for extrapolating nonequilibrium Green?s-function dynamics

2023-02-03

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DOI：10.1103/PhysRevB.107.075107

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The Hartree-Fock generalized Kadanoff-Baym ansatz (HF-GKBA) offers an approximate numerical proce-dure for propagating the two-time nonequilibrium Green's function (NEGF). Here, using the GW self-energy, we compare the HF-GKBA to exact results for a variety of systems with long-and short-range interactions, different two-body interaction strengths, and various nonequilibrium preparations. We find excellent agreement between the HF-GKBA and exact time evolution in models when more realistic long-range exponentially decaying interactions are considered. This agreement persists for long times and for intermediate to strong interaction strengths. In large systems, HF-GKBA becomes prohibitively expensive for long-time evolutions. For this reason, we look at the use of dynamical mode decomposition (DMD) to reconstruct long-time NEGF trajectories from a sample of the initial trajectory. Using no more than 16% of the total time evolution, we reconstruct the total trajectory with high fidelity. Our results show the potential for DMD to be used in conjunction with HF-GKBA to calculate long-time trajectories in large-scale systems.

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Dynamic mode decomposition for extrapolating nonequilibrium Green?s-function dynamics

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