相关论文: Assessing the efficiency of first-principles basin…

Basin-Hopping (BH) or Monte-Carlo Minimization (MCM) is so far the most reliable algorithms in chemical physics to search for the lowest-energy structure of atomic clusters and macromolecular systems. BH transforms the complex energy…

Associative memory Hamiltonian structure prediction potentials are not overly rugged, thereby suggesting their landscapes are like those of actual proteins. In the present contribution we show how basin-hopping global optimization can…

We present the Basin Hopping with Skipping (BH-S) algorithm for stochastic optimisation, which replaces the perturbation step of basin hopping (BH) with a so-called skipping proposal from the rare-event sampling literature. Empirical…

We present a novel method, which we call dual minima hopping method (DMHM), that allows us to find the global minimum of the potential energy surface (PES) within density functional theory for systems where a fast but less accurate…

A method is presented that can find the global minimum of very complex condensed matter systems. It is based on the simple principle of exploring the configurational space as fast as possible and of avoiding revisiting known parts of this…

This work presents a detailed investigation of the discharge behavior of spherical granular materials through a conical--cylindrical hopper using \emph{Discrete Element Method (DEM)} simulations. The aim is to assess the applicability…

We present an adaptive and parallel implementation of the Basin Hopping (BH) algorithm for the global optimization of atomic clusters interacting via the Lennard-Jones (LJ) potential. The method integrates local energy minimization with…

We show that molecular dynamics based moves in the Minima Hopping (MH) method are more efficient than saddle point crossing moves which select the lowest possible saddle point. For binary systems we incorporate identity exchange moves in a…

We investigate the conditions under which a moving condensate may exist in a driven mass transport system. Our paradigm is a minimal mass transport model in which $n-1$ particles move simultaneously from a site containing $n>1$ particles to…

The trajectories of microswimmers moving in narrow channels of widths comparable to their sizes are significantly altered when they encounter another microswimmer moving in the opposite direction. The consequence of these encounters is a…

Particle Marginal Metropolis-Hastings (PMMH) is a general approach to Bayesian inference when the likelihood is intractable, but can be estimated unbiasedly. Our article develops an efficient PMMH method that scales up better to higher…

Intelligent decisions in response to external informative input can allow organisms to achieve their biological goals while spending very little of their own resources. In this paper, we develop and study a minimal model for a navigational…

During the last decades many metaheuristics for global numerical optimization have been proposed. Among them, Basin Hopping is very simple and straightforward to implement, although rarely used outside its original Physical Chemistry…

Global optimization is a challenging problem, with plenty of algorithms displaying empirical success, but scarce theoretical backing. In this work, we propose a new theoretical framework called Proximal Basin Hopping (PBH), carefully…

We describe a new method (HOP) for identifying groups of particles in N-body simulations. Having assigned to every particle an estimate of its local density, we associate each particle with the densest of the N_hop particles nearest to it.…

We investigate searching efficiency of different kinds of random walk on complex networks which rely on local information and one-step memory. For the studied navigation strategies we obtained theoretical and numerical values for the graph…

A random search is a stochastic process representing the random motion of a particle (denoted as the searcher) that is terminated when it reaches (detects) a target particle or area the first time. In intermittent search the random motion…

We describe a global optimization technique using `basin-hopping' in which the potential energy surface is transformed into a collection of interpenetrating staircases. This method has been designed to exploit the features which recent work…

This work presents a computational study of charge hopping dynamics along a one dimensional chain with Gaussian site energy disorder and linearly coupled quantum bath. Time dependent square displacements are calculated directly from…

We propose a new model for a measurement of a characteristic of a microscopic quantum state by a large system that selects stochastically the different eigenstates with appropriate quantum weights. Unlike previous works which formulate a…