Related papers: A preconditioning scheme for Minimum Energy Path f…

Global dynamics in nonlinear stochastic systems is often difficult to analyze rigorously. Yet, many excellent numerical methods exist to approximate these systems. In this work, we propose a method to bridge the gap between computation and…

Diamond, the hardest natural crystal, has attracted significant attention for its plasticity, which is reported to be determined by its stacking faults. Studies mainly focused on one-dimensional linear pathways in stacking transitions,…

The dynamics of mechanical systems such as turbomachinery with multiple blades are often modeled by arrays of periodically driven coupled nonlinear oscillators. It is known that such systems may have multiple stable vibrational modes, and…

We consider the problem of finding collision-free paths for curvature-constrained systems in the presence of obstacles while minimizing execution time. Specifically, we focus on the setting where a planar system can travel at some range of…

Empirical force fields employed in molecular dynamics simulations of complex systems can be optimised to reproduce experimentally determined structural and thermodynamic properties. In contrast, experimental knowledge about the rates of…

Shortest path algorithms have played a key role in the past century, paving the way for modern day GPS systems to find optimal routes along static systems in fractions of a second. One application of these algorithms includes optimizing the…

Although machine-learning potentials have recently had substantial impact on molecular simulations, the construction of a robust training set can still become a limiting factor, especially due to the requirement of a reference ab initio…

Minimum energy path (MEP) search is a vital but often very time-consuming method to predict the transition states of versatile dynamic processes in chemistry, physics, and materials science. In this study, we reveal that the chemical bond…

Preparing low energy states is a central challenge in quantum computing and quantum complexity theory. Several known approaches to prepare low energy states often get stuck in suboptimal states, such as high energy eigenstates (or low…

The replica exchange method is a powerful tool for overcoming slow relaxation in molecular simulations, but its efficiency depends strongly on the choice of the number and interval of replicas and their exchange probabilities. Here, we…

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,…

We present three algorithms for calculating rate constants and sampling transition paths for rare events in simulations with stochastic dynamics. The methods do not require a priori knowledge of the phase space density and are suitable for…

A novel and powerful method is presented for the study of rare switching events in complex systems with multiscale energy landscapes. The method performs an umbrella sampling of the equilibrium distribution of the system in hyperplanes…

I give an overview of rare event simulation techniques to generate dynamical pathways across high free energy barriers. The methods on which I will concentrate are the reactive flux approach, transition path sampling, (replica-exchange)…

We present a new and efficient method for computing the transition pathways, free energy barriers, and transition rates in complex systems with relatively smooth energy landscapes. The method proceeds by evolving strings, i.e. smooth curves…

Recent endeavors aimed at forecasting future traffic flow states through deep learning encounter various challenges and yield diverse outcomes. A notable obstacle arises from the substantial data requirements of deep learning models, a…

Characterizing thermally activated transitions in high-dimensional rugged energy surfaces is a very challenging task for classical computers. Here, we develop a quantum annealing scheme to solve this problem. First, the task of finding the…

We present a class of simple algorithms that allows to find the reaction path in systems with a complex potential energy landscape. The approach does not need any knowledge on the product state and does not require the calculation of any…

Anticipating the low energy arrangements of atoms in space is an indispensable scientific task. Modern stochastic approaches to searching for these configurations depend on the optimisation of structures to nearby local minima in the energy…

Transition path sampling (TPS), which involves finding probable paths connecting two points on an energy landscape, remains a challenge due to the complexity of real-world atomistic systems. Current machine learning approaches use…