Maximal Lyapunov exponent at Crises

We study the variation of Lyapunov exponents of simple dynamical systems near attractor-widening and attractor-merging crises. The largest Lyapunov exponent has universal behaviour, showing abrupt variation as a function of the control parameter as the system passes through the crisis point, either in the value itself, in the case of the attractor-widening crisis, or in the slope, for attractor merging crises. The distribution of local Lyapunov exponents is very different for the two cases: the fluctuations remain constant through a merging crisis, but there is a dramatic increase in the fluctuations at a widening crisis.Comment: 22kb plus 3 figures available on request; to appear in Phys. Rev.

Growth Algorithms for Lattice Heteropolymers at Low Temperatures

Two improved versions of the pruned-enriched-Rosenbluth method (PERM) are proposed and tested on simple models of lattice heteropolymers. Both are found to outperform not only the previous version of PERM, but also all other stochastic algorithms which have been employed on this problem, except for the core directed chain growth method (CG) of Beutler & Dill. In nearly all test cases they are faster in finding low-energy states, and in many cases they found new lowest energy states missed in previous papers. The CG method is superior to our method in some cases, but less efficient in others. On the other hand, the CG method uses heavily heuristics based on presumptions about the hydrophobic core and does not give thermodynamic properties, while the present method is a fully blind general purpose algorithm giving correct Boltzmann-Gibbs weights, and can be applied in principle to any stochastic sampling problem.Comment: 9 pages, 9 figures. J. Chem. Phys., in pres

Dynamical signatures of ‘phase transitions’: chaos in finite clusters

Finite clusters of atoms or molecules, typically composed of about 50 particles (and often as few as 13 or even less) have proved to be useful prototypes of systems undergoing phase transitions. Analogues of the solid-liquid melting transition, surface melting, structural phase transitions and the glass transition have been observed in cluster systems. The methods of nonlinear dynamics can be applied to systems of this size, and these have helped elucidate the nature of the microscopic dynamics, which, as a function of internal energy (or ‘temperature’) can be in a solidlike, liquidlike, or even gaseous state. The Lyapunov exponents show a characteristic behaviour as a function of energy, and provide a reliable signature of the solid-liquid melting phase transition. The behaviour of such indices at other phase transitions has only partially been explored. These and related applications are reviewed in the present article

Perfectly Translating Lattices on a Cylinder

We perform molecular dynamics simulations on an interacting electron gas confined to a cylindrical surface and subject to a radial magnetic field and the field of the positive background. In order to study the system at lowest energy states that still carry a current, initial configurations are obtained by a special quenching procedure. We observe the formation of a steady state in which the entire electron-lattice cycles with a common uniform velocity. Certain runs show an intermediate instability leading to lattice rearrangements. A Hall resistance can be defined and depends linearly on the magnetic field with an anomalous coefficient reflecting the manybody contributions peculiar to two dimensions.Comment: 13 pages, 5 figure

Structure optimization in an off-lattice protein model

We study an off-lattice protein toy model with two species of monomers interacting through modified Lennard-Jones interactions. Low energy configurations are optimized using the pruned-enriched-Rosenbluth method (PERM), hitherto employed to native state searches only for off lattice models. For 2 dimensions we found states with lower energy than previously proposed putative ground states, for all chain lengths $\ge 13$. This indicates that PERM has the potential to produce native states also for more realistic protein models. For $d=3$, where no published ground states exist, we present some putative lowest energy states for future comparison with other methods.Comment: 4 pages, 2 figure

Curvature fluctuations and Lyapunov exponent at Melting

We calculate the maximal Lyapunov exponent in constant-energy molecular dynamics simulations at the melting transition for finite clusters of 6 to 13 particles (model rare-gas and metallic systems) as well as for bulk rare-gas solid. For clusters, the Lyapunov exponent generally varies linearly with the total energy, but the slope changes sharply at the melting transition. In the bulk system, melting corresponds to a jump in the Lyapunov exponent, and this corresponds to a singularity in the variance of the curvature of the potential energy surface. In these systems there are two mechanisms of chaos -- local instability and parametric instability. We calculate the contribution of the parametric instability towards the chaoticity of these systems using a recently proposed formalism. The contribution of parametric instability is a continuous function of energy in small clusters but not in the bulk where the melting corresponds to a decrease in this quantity. This implies that the melting in small clusters does not lead to enhanced local instability.Comment: Revtex with 7 PS figures. To appear in Phys Rev

Long Range Magnetic Order and the Darwin Lagrangian

We simulate a finite system of $N$ confined electrons with inclusion of the Darwin magnetic interaction in two- and three-dimensions. The lowest energy states are located using the steepest descent quenching adapted for velocity dependent potentials. Below a critical density the ground state is a static Wigner lattice. For supercritical density the ground state has a non-zero kinetic energy. The critical density decreases with $N$ for exponential confinement but not for harmonic confinement. The lowest energy state also depends on the confinement and dimension: an antiferromagnetic cluster forms for harmonic confinement in two dimensions.Comment: 5 figure