Some improvements of the ART method for finding transition pathways on potential energy surfaces
arXiv:0806.4354 · doi:10.1063/1.3088532
Abstract
The Activation-Relaxation Technique nouveau (ARTn) is an eigenvector following method for systematic search of saddle points and transition pathways on a given potential energy surface. We propose a variation of this method aiming at improving the efficiency of the local convergence close to the saddle point. We prove the convergence and robustness of this new algorithm. The efficiency of the method is tested in the case of point defects in body centered cubic iron.
References in corpus (9)
- String Method for the Study of Rare Events
- Development of an interatomic potential for phosphorus impurities in iron
- Event-based relaxation of continuous disordered systems
- A Doubly Nudged Elastic Band Method for Finding Transition States
- Dynamics of Lennard-Jones clusters: A characterization of the activation-relaxation technique
- Traveling through potential energy landscapes of disordered materials: the activation-relaxation technique
- Activated mechanisms in amorphous silicon: an activation-relaxation-technique study
- Identification of relaxation and diffusion mechanisms in amorphous silicon
- Activated sampling in complex materials at finite temperature: the properly-obeying-probability activation-relaxation technique
Cited by in corpus (13)
- Modeling the mechanics of amorphous solids at different length and time scales
- Construction of a pathway map on a complicated energy landscape
- Nonlinear quasilocalized excitations in glasses. I. True representatives of soft spots
- Atomistic simulations of rare events using gentlest ascent dynamics
- Constrained high-index saddle dynamics for the solution landscape with equality constraints
- Effect of He on the Order-Disorder Transition in Ni3Al under Irradiation
- Using Bayes formula to estimate rates of rare events in transition path sampling simulations
- Strain effect and intermixing at the Si surface: A hybrid quantum and molecular mechanics study
- Estimating time-correlation functions by sampling and unbiasing dynamically activated events
- Bayesian Hierarchical Models for Quantitative Estimates for Performance metrics applied to Saddle Search Algorithms
- Convex Splitting Method for the Calculation of Transition States of Energy Functional
- Structural origin of plasticity in strained high-entropy alloy
- Accelerated atomistic simulation study on the stability and mobility of carbon tri-interstitial cluster in cubic SiC