Activated sampling in complex materials at finite temperature: the properly-obeying-probability activation-relaxation technique

While the dynamics of many complex systems is dominated by activated events, there are very few simulation methods that take advantage of this fact. Most of these procedures are restricted to relatively simple systems or, as with the activation-relaxation technique (ART), sample the conformation space efficiently at the cost of a correct thermodynamical description. We present here an extension of ART, the properly-obeying-probability ART (POP-ART), that obeys detailed balance and samples correctly the thermodynamic ensemble. Testing POP-ART on two model systems, a vacancy and an interstitial in crystalline silicon, we show that this method recovers the proper thermodynamical weights associated with the various accessible states and is significantly faster than MD in the diffusion of a vacancy below 700 K.Comment: 10 pages, 3 figure

The fully connected N-dimensional skeleton: probing the evolution of the cosmic web

A method to compute the full hierarchy of the critical subsets of a density field is presented. It is based on a watershed technique and uses a probability propagation scheme to improve the quality of the segmentation by circumventing the discreteness of the sampling. It can be applied within spaces of arbitrary dimensions and geometry. This recursive segmentation of space yields, for a $d$-dimensional space, a $d-1$ succession of $n$-dimensional subspaces that fully characterize the topology of the density field. The final 1D manifold of the hierarchy is the fully connected network of the primary critical lines of the field : the skeleton. It corresponds to the subset of lines linking maxima to saddle points, and provides a definition of the filaments that compose the cosmic web as a precise physical object, which makes it possible to compute any of its properties such as its length, curvature, connectivity etc... When the skeleton extraction is applied to initial conditions of cosmological N-body simulations and their present day non linear counterparts, it is shown that the time evolution of the cosmic web, as traced by the skeleton, is well accounted for by the Zel'dovich approximation. Comparing this skeleton to the initial skeleton undergoing the Zel'dovich mapping shows that two effects are competing during the formation of the cosmic web: a general dilation of the larger filaments that is captured by a simple deformation of the skeleton of the initial conditions on the one hand, and the shrinking, fusion and disappearance of the more numerous smaller filaments on the other hand. Other applications of the N dimensional skeleton and its peak patch hierarchy are discussed.Comment: Accepted for publication in MNRA

Fragile vs strong liquids: a saddles ruled scenario

In the context of the energy landscape description of supercooled liquids, we propose an explanation for the different behaviour of fragile and strong liquids. Above the Goldstein crossover temperature Tx, diffusion is interpreted as a motion in the phase space among unstable stationary points of the potential energy, that is among saddles. In this way two mechanisms of diffusion arise: mechanism A takes place when the system crosses potential energy barriers along stable uphill directions, while mechanism B consists in finding unstable downhill directions out of a saddle. Depending on the mutual value of the efficiency temperatures of A and B, we obtain two very different behaviours of the viscosity, reproducing the usual classification of liquids in fragile and strong. Moreover, this scenario very naturally predicts the possibility of a fragile-to-strong crossover when lowering the temperature.Comment: Revised versio