Electronic transport in molecular junctions: The generalized Kadanoff-Baym ansatz with initial contact and correlations.

摘要: The generalized Kadanoff–Baym ansatz (GKBA) offers a computationally inexpensive approach to simulate out-of-equilibrium quantum systems within the framework of nonequilibrium Green’s functions. For finite systems, limitation neglecting initial correlations in conventional GKBA has recently been overcome [Karlsson et al., Phys. Rev. B 98, 115148 (2018)]. However, context transport, contacted nature state, i.e., junction connected bulk leads, requires further extension approach. In this work, we lay down scheme that includes partition-free setting. practice, means equilibration initially correlated and molecular can be separated from real-time evolution. information about state is included calculation via explicit evaluation memory integral for embedding self-energy, which performed without affecting computational scaling with simulation time system size. We demonstrate developed method carbon-based junctions, where study role electron transient current signatures.