Abstract:
The transfer matrix formalism is implemented in the form of the multiple collision technique to account for dissipative transmission processes by using complex potentials in several models of atomic chains. The absorption term is rigorously treated to recover unitarity for the non-hermitian hamiltonians. In contrast to other models of parametrized scatterers we assemble explicit potentials profiles in the form of delta arrays, Poschl-Teller holes and complex Scarf potentials. The techniques developed provide analytical expressions for the scattering and absorption probabilities of arbitrarily long wires. The approach presented is suitable for modelling molecular aggregate potentials and also supports new models of continuous disordered systems. The results obtained also suggest the possibility of using these complex potentials within disordered wires to study the loss of coherence in the electronic localization regime due to phase-breaking inelastic processes.

Abstract:
We demonstrate using scanning tunneling microscopy and spectroscopy the electron quantization within metallic Au atomic wires self-assembled on a Si(111) surface and segmented by adatom impurities. The local electronic states of wire segments with a length up to 10 nm are investigated as terminated by two neighboring Si adatoms. One dimensional (1D) quantum well states are well resolved by their spatial distributions and the inverse-length-square dependence in their energies. The quantization also results in the quantum oscillation of the conductance at the Fermi level. These results deny the dopant role of the adatoms assumed for a long time but indicate their strong scattering nature. The present approach provides a new and convenient platform to investigate 1D quantum phenomena with atomic precision.

Abstract:
Dynamical effects of non-conservative forces in long, defect free atomic wires are investigated. Current flow through these wires is simulated and we find that during the initial transient, the kinetic energies of the ions are contained in a small number of phonon modes, closely clustered in frequency. These phonon modes correspond to the waterwheel modes determined from preliminary static calculations. The static calculations allow one to predict the appearance of non-conservative effects in advance of the more expensive real-time simulations. The ion kinetic energy redistributes across the band as non-conservative forces reach a steady state with electronic frictional forces. The typical ion kinetic energy is found to decrease with system length, increase with atomic mass, and its dependence on bias, mass and length is supported with a pen and paper model. This paper highlights the importance of non-conservative forces in current carrying devices and provides criteria for the design of stable atomic wires.

Abstract:
Symplectic integrators are widely used for long-term integration of conservative astrophysical problems due to their ability to preserve the constants of motion; however, they cannot in general be applied in the presence of nonconservative interactions. In this Letter, we develop the "slimplectic" integrator, a new type of numerical integrator that shares many of the benefits of traditional symplectic integrators yet is applicable to general nonconservative systems. We utilize a fixed time-step variational integrator formalism applied to the principle of stationary nonconservative action developed in Galley, 2013; Galley, Tsang & Stein, 2014. As a result, the generalized momenta and energy (Noether current) evolutions are well-tracked. We discuss several example systems, including damped harmonic oscillators, Poynting-Robertson drag, and gravitational radiation reaction, by utilizing our new publicly available code to demonstrate the slimplectic integrator algorithm. Slimplectic integrators are well-suited for integrations of systems where nonconservative effects play an important role in the long-term dynamical evolution. As such they are particularly appropriate for cosmological or celestial N-body dynamics problems where nonconservative interactions, e.g. gas interactions or dissipative tides, can play an important role.

Abstract:
Electronic transport at finite voltages in free-standing gold atomic chains of up to 7 atoms in length is studied at low temperatures using a scanning tunneling microscope (STM). The conductance vs voltage curves show that transport in these single-mode ballistic atomic wires is non-dissipative up to a finite voltage threshold of the order of several mV. The onset of dissipation and resistance within the wire corresponds to the excitation of the atomic vibrations by the electrons traversing the wire and is very sensitive to strain.

Abstract:
The renormalization-decimation method is used to study the transmittivity of atomic wires, with one or more side branches attached at multiple sites. The rescaling process reduces all the branches, attached at an atomic site, to an equivalent impurity, from which the transmission probability can be calculated using the Lippmann-Schwinger equation. Numerical results show that the subsequent T(E) curves, where particular attention is paid to the numbers and locations of resonances and anti-resonances, are highly sensitive to the values of each system's key parameters. These findings provide insight into the design of wires with specific desired properties.

Abstract:
By using the full-potential linearized augmented plane wave method to perform ab initio total energy calculations, we have explored magnetic ordering in one-dimensional Zr wires. The result shows that Zr can form linear, or dimerized, or zigzag wires, and the magnetic properties strongly depend on their geometric structures.The linear and zigzag wires exhibit ferromagnetic ground states at the equilibrium bonding distance, while the dimerized wire, despite its higher stability than that of the linear one,exhibits nonmagnetic ground states. The most stable geometry is shown to be the zigzag wire with a magnetic moment of 0.26 \mu _B per atom.

Abstract:
The dynamics of a nonconservative Gross-Pitaevskii equation for trapped atomic systems with attractive two-body interaction is numerically investigated, considering wide variations of the nonconservative parameters, related to atomic feeding and dissipation. We study the possible limitations of the mean field description for an atomic condensate with attractive two-body interaction, by defining the parameter regions where stable or unstable formation can be found. The present study is useful and timely considering the possibility of large variations of attractive two-body scattering lengths, which may be feasible in recent experiments.

Abstract:
Using the Landauer formulation of transport theory and tight binding models of the electronic structure, we study electron transport through atomic wires that form 1D constrictions between pairs of metallic nano-contacts. Our results are interpreted in terms of electron standing waves formed in the atomic wires due to interference of electron waves reflected at the ends of the atomic constrictions. We explore the influence of the chemistry of the atomic wire-metal contact interfaces on these standing waves and the associated transport resonances by considering two types of atomic wires: gold wires attached to gold contacts and carbon wires attached to gold contacts. We find that the conductance of the gold wires is roughly $1 G_0 = 2 e^2/h$ for the wire lengths studied, in agreement with experiments. By contrast, for the carbon wires the conductance is found to oscillate strongly as the number of atoms in the wire varies, the odd numbered chains being more conductive than the even numbered ones, in agreement with previous theoretical work that was based on a different model of the carbon wire and metal contacts.

Abstract:
We consider models of quasi-1-d, planar atomic wires consisting of several, laterally coupled rows of atoms, with mutually non-interacting electrons. This electronic wire system is coupled to phonons, corresponding, e.g., to some substrate. We aim at computing diffusion coefficients in dependence on the wire widths and the lateral coupling. To this end we firstly construct a numerically manageable linear collision term for the dynamics of the electronic occupation numbers by following a certain projection operator approach. By means of this collision term we set up a linear Boltzmann equation. A formula for extracting diffusion coefficients from such Boltzmann equations is given. We find in the regime of a few atomic rows and intermediate lateral coupling a significant and non-trivial dependence of the diffusion coefficient on both, the width and the lateral coupling. These results, in principle, suggest the possible applicability of such atomic wires as electronic devices, such as, e.g., switches.