No Arabic abstract
A procedure based on the recently developed ``adaptive time-dependent density-matrix-renormalization-group (DMRG) technique is presented to calculate the zero temperature conductance of nanostructures, such as a quantum dots (QDs) or molecular conductors, when represented by a small number of active levels. The leads are modeled using non-interacting tight-binding Hamiltonians. The ground state at time zero is calculated at zero bias. Then, a small bias is applied between the two leads, the wave-function is DMRG evolved in time, and currents are measured as a function of time. Typically, the current is expected to present periodicities over long times, involving intermediate well-defined plateaus that resemble steady states. The conductance can be obtained from those steady-state-like currents. To test this approach, several cases of interacting and non-interacting systems have been studied. Our results show excellent agreement with exact results in the non-interacting case. More importantly, the technique also reproduces quantitatively well-established results for the conductance and local density-of-states in both the cases of one and two coupled interacting QDs. The technique also works at finite bias voltages, and it can be extended to include interactions in the leads.
A detailed description of the time-step-targetting time evolution method within the DMRG algorithm is presented. The focus of this publication is on the implementation of the algorithm, and on its generic application. The case of one-site excitations within a Hubbard model is analyzed as a test for the algorithm, using open chains and two-leg ladder geometries. The accuracy of the procedure in the case of the recently discussed holon-doublon photo excitations of Mott insulators is also analyzed. Performance and parallelization issues are discussed. In addition, the full open-source code is provided as supplementary material.
Stable organic radicals integrated into molecular junctions represent a practical realization of the single-orbital Anderson impurity model. Motivated by recent experiments for perchlorotriphenylmethyl (PTM) molecules contacted to gold electrodes, we develop a method that combines density functional theory (DFT), quantum transport theory, numerical renormalization group (NRG) calculations and renormalized super-perturbation theory (rSPT) to compute both equilibrium and non-equilibrium properties of strongly correlated nanoscale systems at low temperatures effectively from first principles. We determine the possible atomic structures of the interfaces between the molecule and the electrodes, which allow us to estimate the Kondo temperature and the characteristic transport properties, which compare well with experiments. By using the non-equilibrium rSPT results we assess the range of validity of equilibrium DFT+NRG-based transmission calculations for the evaluation of the finite voltage conductance. The results demonstrate that our method can provide qualitative insights into the properties of molecular junctions when the molecule-metal contacts are amorphous or generally ill-defined, and that it can further give a fully quantitative description when the experimental contact structures are well characterized.
We introduce a real time version of the functional renormalization group which allows to study correlation effects on nonequilibrium transport through quantum dots. Our method is equally capable to address (i) the relaxation out of a nonequilibrium initial state into a (potentially) steady state driven by a bias voltage and (ii) the dynamics governed by an explicitly time-dependent Hamiltonian. All time regimes from transient to asymptotic can be tackled; the only approximation is the consistent truncation of the flow equations at a given order. As an application we investigate the relaxation dynamics of the interacting resonant level model which describes a fermionic quantum dot dominated by charge fluctuations. Moreover, we study decoherence and relaxation phenomena within the ohmic spin-boson model by mapping the latter to the interacting resonant level model.
Numerical simulations of strongly correlated electron systems suffer from the notorious fermion sign problem which has prevented progress in understanding if systems like the Hubbard model display high-temperature superconductivity. Here we show how the fermion sign problem can be solved completely with meron-cluster methods in a large class of models of strongly correlated electron systems, some of which are in the extended Hubbard model family and show s-wave superconductivity. In these models we also find that on-site repulsion can even coexist with a weak chemical potential without introducing sign problems. We argue that since these models can be simulated efficiently using cluster algorithms they are ideal for studying many of the interesting phenomena in strongly correlated electron systems.
The so-called minimal models of unconventional superconductivity are lattice models of interacting electrons derived from materials in which electron pairing arises from purely repulsive interactions. Showing unambiguously that a minimal model actually can have a superconducting ground state remains a challenge at nonperturbative interactions. We make a significant step in this direction by computing ground states of the 2D mbox{U-V} Hubbard model - the minimal model of the quasi-1D superconductors - by parallelized DMRG, which allows for systematic control of any bias and that is sign-problem-free. Using distributed-memory supercomputers and leveraging the advantages of the mbox{U-V} model, we can treat unprecedented sizes of 2D strips and extrapolate their spin gap both to zero approximation error and the thermodynamic limit. Our results for the spin gap are shown to be compatible with a spin excitation spectrum that is either fully gapped or has zeros only in discrete points, and conversely that a Fermi liquid or magnetically ordered ground state is incompatible with them. Coupled with the enhancement to short-range correlations that we find exclusively in the $d_{xy}$ pairing-channel, this allows us to build an indirect case for the ground state of this model having superconducting order in the full 2D limit, and ruling out the other main possible phases, magnetic orders and Fermi liquids.