Impurity effects in few-electron quantum dots: Incipient Wigner molecule regime

Numerically exact path-integral Monte Carlo data are presented for $N\leq 10$ strongly interacting electrons confined in a 2D parabolic quantum dot, including a defect to break rotational symmetry. Low densities are studied, where an incipient Wigner molecule forms. A single impurity is found to cause drastic effects: (1) The standard shell-filling sequence with magic numbers $N=4,6,9$, corresponding to peaks in the addition energy $\Delta(N)$, is destroyed, with a new peak at N=8, (2) spin gaps decrease, (3) for N=8, sub-Hund's rule spin S=0 is induced, and (4) spatial ordering of the electrons becomes rather sensitive to spin. We also comment on the recently observed bunching phenomenon.Comment: 7 pages, 1 table, 4 figures, accepted for publication in Europhysics Letter

Transient fluctuation relations for time-dependent particle transport

We consider particle transport under the influence of time-varying driving forces, where fluctuation relations connect the statistics of pairs of time reversed evolutions of physical observables. In many "mesoscopic" transport processes, the effective many-particle dynamics is dominantly classical, while the microscopic rates governing particle motion are of quantum-mechanical origin. We here employ the stochastic path integral approach as an optimal tool to probe the fluctuation statistics in such applications. Describing the classical limit of the Keldysh quantum nonequilibrium field theory, the stochastic path integral encapsulates the quantum origin of microscopic particle exchange rates. Dynamically, it is equivalent to a transport master equation which is a formalism general enough to describe many applications of practical interest. We apply the stochastic path integral to derive general functional fluctuation relations for current flow induced by time-varying forces. We show that the successive measurement processes implied by this setup do not put the derivation of quantum fluctuation relations in jeopardy. While in many cases the fluctuation relation for a full time-dependent current profile may contain excessive information, we formulate a number of reduced relations, and demonstrate their application to mesoscopic transport. Examples include the distribution of transmitted charge, where we show that the derivation of a fluctuation relation requires the combined monitoring of the statistics of charge and work

Parameter identification in a semilinear hyperbolic system

We consider the identification of a nonlinear friction law in a one-dimensional damped wave equation from additional boundary measurements. Well-posedness of the governing semilinear hyperbolic system is established via semigroup theory and contraction arguments. We then investigte the inverse problem of recovering the unknown nonlinear damping law from additional boundary measurements of the pressure drop along the pipe. This coefficient inverse problem is shown to be ill-posed and a variational regularization method is considered for its stable solution. We prove existence of minimizers for the Tikhonov functional and discuss the convergence of the regularized solutions under an approximate source condition. The meaning of this condition and some arguments for its validity are discussed in detail and numerical results are presented for illustration of the theoretical findings

Quantum spin circulator in Y junctions of Heisenberg chains

We show that a quantum spin circulator, a nonreciprocal device that routes spin currents without any charge transport, can be achieved in Y junctions of identical spin-$1/2$ Heisenberg chains coupled by a chiral three-spin interaction. Using bosonization, boundary conformal field theory, and density-matrix renormalization group simulations, we find that a chiral fixed point with maximally asymmetric spin conductance arises at a critical point separating a regime of disconnected chains from a spin-only version of the three-channel Kondo effect. We argue that networks of spin-chain Y junctions provide a controllable approach to construct long-sought chiral spin liquid phases.Comment: 9 pages, 3 figure

Reliable energy level alignment at physisorbed molecule-metal interfaces from density functional theory.

A key quantity for molecule-metal interfaces is the energy level alignment of molecular electronic states with the metallic Fermi level. We develop and apply an efficient theoretical method, based on density functional theory (DFT) that can yield quantitatively accurate energy level alignment information for physisorbed metal-molecule interfaces. The method builds on the "DFT+Σ" approach, grounded in many-body perturbation theory, which introduces an approximate electron self-energy that corrects the level alignment obtained from conventional DFT for missing exchange and correlation effects associated with the gas-phase molecule and substrate polarization. Here, we extend the DFT+Σ approach in two important ways: first, we employ optimally tuned range-separated hybrid functionals to compute the gas-phase term, rather than rely on GW or total energy differences as in prior work; second, we use a nonclassical DFT-determined image-charge plane of the metallic surface to compute the substrate polarization term, rather than the classical DFT-derived image plane used previously. We validate this new approach by a detailed comparison with experimental and theoretical reference data for several prototypical molecule-metal interfaces, where excellent agreement with experiment is achieved: benzene on graphite (0001), and 1,4-benzenediamine, Cu-phthalocyanine, and 3,4,9,10-perylene-tetracarboxylic-dianhydride on Au(111). In particular, we show that the method correctly captures level alignment trends across chemical systems and that it retains its accuracy even for molecules for which conventional DFT suffers from severe self-interaction errors

Transport theory of carbon nanotube Y junctions

We describe a generalization of Landauer-B\"uttiker theory for networks of interacting metallic carbon nanotubes. We start with symmetric starlike junctions and then extend our approach to asymmetric systems. While the symmetric case is solved in closed form, the asymmetric situation is treated by a mix of perturbative and non-perturbative methods. For N>2 repulsively interacting nanotubes, the only stable fixed point of the symmetric system corresponds to an isolated node. Detailed results for both symmetric and asymmetric systems are shown for N=3, corresponding to carbon nanotube Y junctions.Comment: submitted to New Journal of Physics, Focus Issue on Carbon Nanotubes, 15 pages, 3 figure

Bulk and boundary zero-bias anomaly in multi-wall carbon nanotubes

We compute the tunneling density of states of doped multi-wall nanotubes including disorder and electron-electron interactions. A non-conventional Coulomb blockade reflecting nonperturbative Altshuler-Aronov-Lee power-law zero-bias anomalies is found, in accordance with recent experimental results. The presence of a boundary implies a universal doubling of the boundary exponent in the diffusive limit.Comment: 4 pages, to appear in PRL (revised version