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Electronic Transport in Interacting Nanostructures: Time-dependent Density-Matrix-Renormalisation-Group Approach

Alexander Branschädel

Published Jan 1, 2011• 0 citations
Publisher
DOI
10.5445/ir/1000023235

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Substantial progress of the time-dependent density matrix renormalisation group (t-DMRG) method in the recent 15 years is reviewed in this paper. By integrating the time evolution with the sweep procedures in density matrix renormalisation group (DMRG), t-DMRG provides an efficient tool for real-time simulations of the quantum dynamics for one-dimensional (1D) or quasi-1D strongly correlated systems with a large number of degrees of freedom. In the illustrative applications, the t-DMRG approach is applied to investigate the nonadiabatic processes in realistic chemical systems, including exciton dissociation and triplet fission in polymers and molecular aggregates as well as internal conversion in pyrazine molecule.
We consider a one-dimensional chain consisting of an interacting area coupled to non-interacting leads. Within the area, interaction is mediated by a local on-site repulsion. Using real time evolution within the Density Matrix Renormalisation Group (DMRG) scheme, we study the dynamics of wave packets in this two-terminal transport setup. In contrast to previous works, where excitations were created by adding potentials to the Hamiltonian, we explicitly create left moving single particle excitations in the right lead as the starting condition. Our simulations show that such a transport setup allows for a clear detection of spin-charge separation using time-resolved spin-polarised density measurements.
We apply the adaptive time-dependent density-matrix renormalization-group method (tDMRG) to the study of transport properties of quantum-dot systems connected to metallic leads. Finite-size effects make the usual tDMRG description of the Kondo regime a numerically demanding task. We show that such effects can be attenuated by describing the leads by ``Wilson chains,'' in which the hopping matrix elements decay exponentially away from the impurity $({t}_{n}\ensuremath{\propto}{\ensuremath{\Lambda}}^{\ensuremath{-}n/2})$. For a given system size and in the linear-response regime, results for $\ensuremath{\Lambda}>1$ show several improvements over the undamped $\ensuremath{\Lambda}=1$ case: perfect conductance is obtained deeper in the strongly interacting regime and current plateaus remain well defined for longer time scales. Similar improvements were obtained in the finite-bias regime up to bias voltages of the order of the Kondo temperature. These results show that with the proposed modification, the tDMRG characterization of Kondo correlations in the transport properties can be substantially improved, while it turns out to be sufficient to work with much smaller system sizes. We discuss the numerical cost of this approach with respect to the necessary system sizes and the entanglement growth during the time evolution.