Iterative minimization algorithm for efficient calculations of transition states

DOI10.1016/j.jcp.2015.12.056zbMath1351.82037OpenAlexW2215341527WikidataQ60143604 ScholiaQ60143604MaRDI QIDQ729484

Xiang Zhou, Jing Leng, Weiguo Gao

Publication date: 20 December 2016

Published in: Journal of Computational Physics (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1016/j.jcp.2015.12.056

zbMATH Keywords

energy landscapesaddle pointtransition stateseigenvector-followingiterative minimization

Mathematics Subject Classification ID

Numerical optimization and variational techniques (65K10) Existence of solutions for minimax problems (49J35) Classical equilibrium statistical mechanics (general) (82B05)

Related Items

Modeling aggregation processes of Lennard-Jones particles via stochastic networks, Convex splitting method for the calculation of transition states of energy functional, Transition pathways between defect patterns in confined nematic liquid crystals, Projection method for saddle points of energy functional in \(H^{-1}\) metric, Simplified gentlest ascent dynamics for saddle points in non-gradient systems, Global optimization-based dimer method for finding saddle points, High-Index Optimization-Based Shrinking Dimer Method for Finding High-Index Saddle Points, Active learning for saddle point calculation, A constrained gentlest ascent dynamics and its applications to finding excited states of Bose-Einstein condensates

Cites Work

• The string method as a dynamical system
• The gentlest ascent dynamics
• Shrinking Dimer Dynamics and Its Applications to Saddle Point Search
• ANALYTICAL SOLUTIONS FOR THE POST-BUCKLING STATES OF AN INCOMPRESSIBLE HYPERELASTIC LAYER
• Optimization-Based String Method for Finding Minimum Energy Path
• An Iterative Minimization Formulation for Saddle Point Search
• A dimer-type saddle search algorithm with preconditioning and linesearch