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We investigate the trade-offs between accuracy and efficiency for severalflavors of the dissipative mode-space NEGF algorithm with the self-consistentBorn approximation for DFT Hamiltonians. Using these models, we thendemonstrate the dissipative self-consistent DFT-NEGF simulations of realistic2D-material devices including their oxide interfaces with large slab dimensions(up to 1000 atoms) and up to several 100,000 atoms in the full device, pushingthe limit of ab-initio transport.

Pushing the limits of ab-initio-NEGF transport using efficient  dissipative Mode-Space algorithms for realistic simulations of  low-dimensional semiconductors including their oxide interfaces