Related papers: String Method for the Study of Rare Events
Phase equilibrium calculation, also known as flash calculation, plays significant roles in various aspects of petroleum and chemical industries. Since Michelsen proposed his milestone studies in 1982, through several decades of development,…
Activated processes from chemical reactions up to conformational transitions of large biomolecules are hampered by barriers which are overcome only by the input of some free energy of activation. Hence, the characteristic and…
The graph transformation approach is a recently proposed method for computing mean first passage times, rates, and committor probabilities for kinetic transition networks. Here we compare the performance to existing linear algebra methods,…
In light of recent discussions of the string landscape, it is essential to understand the degree to which string theory is predictive. We argue that it is unlikely that the landscape as a whole will exhibit unique correlations amongst…
From the point of view of statistical mechanics, a full characterisation of a molecular system requires the experimental determination of its possible states, their populations and the respective interconversion rates. Well-established…
We present an efficient Monte Carlo algorithm for determining the density of states which is based on the statistics of transition probabilities between states. By measuring the infinite temperature transition probabilities--that is, the…
Lattice-based string formation algorithms can, at least in principle, be reduced to the study of the statistics of the corresponding aperiodic random walk. Since in three or more dimensions such walks are transient this approach necessarily…
We study an asymmetric simple exclusion process in a strip in the presence of a solid impenetrable barrier. We focus on the effect of the barrier on the residence time of the particles, namely, the typical time needed by the particles to…
We present a common framework to study decay and exchanges rates in a wide class of dynamical systems. Several applications, ranging form the metric theory of continuons fractions and the Shannon capacity of contrained systems to the decay…
Complex structures are determined for surfaces with $S^2$ and $T^2$ topologies generated by the dynamical triangulation method. For a surface with $S^2$ topology the spacial distribution of the conformal mode is obtained, while for the case…
Understanding the magnetization switching process in ferromagnetic thin films is essential for many technological applications. We investigate the effects of periodic driving via magnetic fields on a macrospin system under explicit…
We apply both a scalar field theory and a recently developed transfer-matrix method to study the stationary properties of metastability in a two-state model with weak, long-range interactions: the $N$$\times$$\infty$ quasi-one-dimensional…
We present a simple model system with four hard disks moving in a circular region for which free energy landscapes can be directly calculated and visualized in two and three dimensions. We construct several energy landscapes for our system…
We combine machine learning (ML) with Monte Carlo (MC) simulations to study the crystal nucleation process. Using ML, we evaluate the canonical partition function of the system over the range of densities and temperatures spanned during…
The thermally activated motion of dislocations across fields of obstacles distributed at random and in a correlated manner, in separate models, is studied by means of computer simulations. The strain rate sensitivity and strength are…
Monte Carlo simulations are used to study the magnetic relaxation of a system of single domain particles with dipolar interactions modeled by a chain of Heisenberg classical spins. We show that the so-called $T\ln(t/\tau_0)$ method can be…
Temperature-accelerated sliced sampling (TASS) is a well-established enhanced sampling method that facilitates exhaustive exploration of high-dimensional collective variable (CV) space through directed sampling employing a combination of…
Active matter represents a broad class of systems that evolve far from equilibrium due to the local injection of energy. Like their passive analogues, transformations between distinct metastable states in active matter proceed through rare…
Minimum energy paths for transitions such as atomic and/or spin rearrangements in thermalized systems are the transition paths of largest statistical weight. Such paths are frequently calculated using the nudged elastic band method, where…
Transition path sampling (TPS) is a powerful technique for investigating rare transitions, especially when the mechanism is unknown and one does not have access to the reaction coordinate. Straightforward application of TPS does not…