Divide-and-Conquer Method for Instanton Rate Theory

Ring-polymer instanton theory has been developed to simulate the quantum dynamics of molecular systems at low temperatures. Chemical reaction rates can be obtained by locating the dominant tunneling pathway and analyzing fluctuations around it. In the standard method, calculating the fluctuation terms involves the diagonalization of a large matrix, which can be unfeasible for large systems with a high number of ring-polymer beads. Here we present a method for computing the instanton fluctuations with a large reduction in computational scaling. This method is applied to three reactions described by fitted, analytic and on-the-fly ab initio potential-energy surfaces and is shown to be numerically stable for the calculation of thermal reaction rates even at very low temperature

Dewetting of solid films with substrate mediated evaporation

The dewetting dynamics of an ultrathin film is studied in the presence of evaporation - or reaction - of adatoms on the substrate. KMC simulations are in good agreement with an analytical model with diffusion, rim facetting, and substrate sublimation. As sublimation is increased, we find a transition from the usual dewetting regime where the front slows down with time, to a sublimation-controlled regime where the front velocity is approximately constant. The rim width exhibits an unexpected non-monotonous behavior, with a maximum in time.Comment: 6 pages, 6 figure

Local electromigration model for crystal surfaces

We analyze the dynamics of crystal surfaces in the presence of electromigration. From a phase field model with a migration force which depends on the local geometry, we derive a step model with additional contributions in the kinetic boundary conditions. These contributions trigger various surface instabilities, such as step meandering, bunching and pairing on vicinal surfaces. Experiments are discussed

Nonlinear evolution of step meander during growth of a vicinal surface with no desorption

Step meandering due to a deterministic morphological instability on vicinal surfaces during growth is studied. We investigate nonlinear dynamics of a step model with asymmetric step kinetics, terrace and line diffusion, by means of a multiscale analysis. We give the detailed derivation of the highly nonlinear evolution equation on which a brief account has been given [Pierre-Louis et.al. PRL(98)]. Decomposing the model into driving and relaxational contributions, we give a profound explanation to the origin of the unusual divergent scaling of step meander ~ 1/F^{1/2} (where F is the incoming atom flux). A careful numerical analysis indicates that a cellular structure arises where plateaus form, as opposed to spike-like structures reported erroneously in Ref. [Pierre-Louis et.al. PRL(98)]. As a robust feature, the amplitude of these cells scales as t^{1/2}, regardless of the strength of the Ehrlich-Schwoebel effect, or the presence of line diffusion. A simple ansatz allows to describe analytically the asymptotic regime quantitatively. We show also how sub-dominant terms from multiscale analysis account for the loss of up-down symmetry of the cellular structure.Comment: 23 pages, 10 figures; (Submitted to EPJ B

Dewetting of a solid monolayer

We report on the dewetting of a monolayer on a solid substrate, where mass transport occurs via surface diffusion. For a wide range of parameters, a labyrinthine pattern of bilayer islands is formed. An irreversible regime and a thermodynamic regime are identified. In both regimes, the velocity of a dewetting front, the wavelength of the bilayer island pattern, and the rate of nucleation of dewetted zones are obtained. We also point out the existence of a scaling behavior, which is analyzed by means of a geometrical model.Comment: to be published in PhysRevLet

Energy relaxation due to magnetic impurities in mesoscopic wires: Logarithmic approach

The transport in mesoscopic wires with large applied bias voltage has recently attracted great interest by measuring the energy distribution of the electrons at a given point of the wire, in Saclay. In the diffusive limit with negligible energy relaxation that shows two sharp steps at the Fermi energies of the two contacts, which are broadened due to the energy relaxation. In some of the experiments the broadening is reflecting an anomalous energy relaxation rate proportional to $E^{-2}$ instead of $E^{-3/2}$ valid for Coulomb electron-electron interaction, where $E$ is the energy transfer. Later it has been suggested that such relaxation rate can be due to electron-electron interaction mediated by Kondo impurities. In the present paper the latter is systematically studied in the logarithmic approximation valid above the Kondo temperature. In the case of large applied bias voltage Kondo resonances are formed at the steps of the distribution function and they are narrowed by increasing the bias. An additional Korringa energy broadening occurs for the spins which smears the Kondo resonances, and the renormalized coupling can be replaced by a smooth but essentially enhanced average coupling (factor of 8-10). Thus the experimental data can be described by formulas without logarithmic Kondo corrections, but with enhanced coupling. In certain regions of large bias, that averaged coupling depends weakly on the bias. In those cases the distribution function depends only on the ratio of the electron energy and the bias, showing scaling behavior. The impurity concentrations estimated from those experiments and other dephasing experiments can be very different, and a possible explanation considering the surface spin anisotropy due to strong spin-orbit interaction is the subject of our earlier paper.Comment: 12 pages, RevTex

Double symmetry breaking and 2D quantum phase diagram in spin-boson systems

The quantum ground state properties of two independent chains of spins (two-levels systems) interacting with the same bosonic field are theoretically investigated. Each chain is coupled to a different quadrature of the field, leading to two independent symmetry breakings for increasing values of the two spin-boson interaction constants $\Omega_C$ and $\Omega_I$. A phase diagram is provided in the plane ($\Omega_C$,$\Omega_I$) with 4 different phases that can be characterized by the complex bosonic coherence of the ground states and can be manipulated via non-abelian Berry effects. In particular, when $\Omega_C$ and $\Omega_I$ are both larger than two critical values, the fundamental subspace has a four-fold degeneracy. Possible implementations in superconducting or atomic systems are discussed

Scattering rates and lifetime of exact and boson excitons

Although excitons are not exact bosons, they are commonly treated as such provided that their composite nature is included in effective scatterings dressed by exchange. We here \emph{prove} that, \emph{whatever these scatterings are}, they cannot give both the scattering rates $T_{ij}^{-1}$ and the exciton lifetime $\tau_0$, correctly: A striking factor 1/2 exists between $\tau_0^{-1}$ and the sum of $T_{ij}^{-1}$'s, which originates from the composite nature of excitons, irretrievably lost when they are bosonized. This result, which appears as very disturbing at first, casts major doubts on bosonization for problems dealing with \emph{interacting} excitons