Iterative minimization algorithm for efficient calculations of transition states

DOI10.1016/J.JCP.2015.12.056MaRDI QIDQ729484zbMATH OpenOpenAlexDBLPWikidataFDO

Authors Weiguo Gao, Jing Leng, Xiang Zhou

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

saddle pointtransition statesenergy landscapeeigenvector-followingiterative minimization

Mathematics Subject Classification ID

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

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Cites work

• A dimer-type saddle search algorithm with preconditioning and linesearch
• An iterative minimization formulation for saddle point search
• Analytical solutions for the post-buckling states of an incompressible hyperelastic layer
• Optimization-based string method for finding minimum energy path
• Shrinking dimer dynamics and its applications to saddle point search
• The gentlest ascent dynamics
• The string method as a dynamical system

Cited in

(14)

• Transition pathways between defect patterns in confined nematic liquid crystals
• PASTA: Python algorithms for searching transition states
• Optimization-based shrinking dimer method for finding transition states
• scientific article; zbMATH DE number 1996310 (Why is no real title available?)
• Global optimization-based dimer method for finding saddle points
• Modeling aggregation processes of Lennard-Jones particles via stochastic networks
• Projection method for saddle points of energy functional in \(H^{-1}\) metric
• Empathes: a general code for nudged elastic band transition states search
• Direct minimization for calculating invariant subspaces in density functional computations of the electronic structure
• High-index optimization-based shrinking dimer method for finding high-index saddle points
• Simplified gentlest ascent dynamics for saddle points in non-gradient systems
• Active learning for saddle point calculation
• A constrained gentlest ascent dynamics and its applications to finding excited states of Bose-Einstein condensates
• Convex splitting method for the calculation of transition states of energy functional

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