A convergent string method: Existence and approximation for the Hamiltonian boundary-value problem

This article studies the existence of long-time solutions to the Hamiltonian boundary value problem, and their consistent numerical approximation. Such a boundary value problem is, for example, common in Molecular Dynamics, where one aims at finding a dynamic trajectory that joins a given initial state with a final one, with the evolution being governed by classical (Hamiltonian) dynamics. The setting considered here is sufficiently general so that long time transition trajectories connecting two configurations can be included, provided the total energy $E$ is chosen suitably. In particular, the formulation presented here can be used to detect transition paths between two stable basins and thus to prove the existence of long-time trajectories. The starting point is the formulation of the equation of motion of classical mechanics in the framework of Jacobi's principle; a curve shortening procedure inspired by Birkhoff's method is then developed to find geodesic solutions. This approach can be viewed as a string method

On the Γ\Gamma-limit for a non-uniformly bounded sequence of two phase metric functionals

In this study we consider the $\Gamma$-limit of a highly oscillatory Riemannian metric length functional as its period tends to 0. The metric coefficient takes values in either $\{1,\infty\}$ or $\{1,\beta \varepsilon^{-p}\}$ where $\beta,\varepsilon > 0$ and $p \in (0,\infty)$. We find that for a large class of metrics, in particular those metrics whose surface of discontinuity forms a differentiable manifold, the $\Gamma$-limit exists, as in the uniformly bounded case. However, when one attempts to determine the $\Gamma$-limit for the corresponding boundary value problem, the existence of the $\Gamma$-limit depends on the value of $p$. Specifically, we show that the power $p=1$ is critical in that the $\Gamma$-limit exists for $p < 1$, whereas it ceases to exist for $p \geq 1$. The results here have applications in both nonlinear optics and the effective description of a Hamiltonian particle in a discontinuous potential.Comment: 31 pages, 1 figure. Submitte

Subsonic phase transition waves in bistable lattice models with small spinodal region

Phase transitions waves in atomic chains with double-well potential play a fundamental role in materials science, but very little is known about their mathematical properties. In particular, the only available results about waves with large amplitudes concern chains with piecewise-quadratic pair potential. In this paper we consider perturbations of a bi-quadratic potential and prove that the corresponding three-parameter family of waves persists as long as the perturbation is small and localised with respect to the strain variable. As a standard Lyapunov-Schmidt reduction cannot be used due to the presence of an essential spectrum, we characterise the perturbation of the wave as a fixed point of a nonlinear and nonlocal operator and show that this operator is contractive in a small ball in a suitable function space. Moreover, we derive a uniqueness result for phase transition waves with certain properties and discuss the kinetic relation.Comment: revised version with extended introduction, improved perturbation method, and novel uniqueness result; 20 pages, 5 figure

Travelling heteroclinic waves in a Frenkel-Kontorova chain with anharmonic on-site potential

The Frenkel-Kontorova model for dislocation dynamics from 1938 is given by a chain of atoms, where neighbouring atoms interact through a linear spring and are exposed to a smooth periodic on-site potential. A dislocation moving with constant speed corresponds to a heteroclinic travelling wave, making a transition from one well of the on-site potential to another. The ensuing system is nonlocal, nonlinear and nonconvex. We present an existence result for a class of smooth nonconvex on-site potentials. Previous results in mathematics and mechanics have been limited to on-site potentials with harmonic wells. To overcome this restriction, we first develop a global centre manifold theory for anharmonic wave trains, then parametrise the centre manifold to obtain asymptotically correct approximations to the solution sought, and finally obtain the heteroclinic wave via a fixed point argument