Optimization-based string method for finding minimum energy path

DOI10.4208/CICP.220212.030812AzbMATH Open1373.37062arXiv1009.5612OpenAlexW2330010915MaRDI QIDQ5372129FDOQ5372129

Authors: Amit Samanta, Weinan E 

Publication date: 27 October 2017

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

Abstract: We present an efficient algorithm for calculating the minimum energy path (MEP) and energy barriers between local minima on a multidimensional potential energy surface (PES). Such paths play a central role in the understanding of transition pathways between metastable states. Our method relies on the original formulation of the string method [Phys. Rev. B $$, 052301 (2002)], i.e. to evolve a smooth curve along a direction normal to the curve. The algorithm works by performing minimization steps on hyperplanes normal to the curve. Therefore the problem of finding MEP on the PES is remodeled as a set of constrained minimization problems. This provides the flexibility of using minimization algorithms faster than the steepest descent method used in the simplified string method [J. Chem. Phys., $$(16),164103 (2007)]. At the same time, it provides a more direct analog of the finite temperature string method. The applicability of the algorithm is demonstrated using various examples.

Full work available at URL: https://arxiv.org/abs/1009.5612

Recommendations

• The string method as a dynamical system
• Higher order string method for finding minimum energy paths
• Stability, accuracy and cost of NEB and string methods
• Newton trajectories for finding stationary points on molecular potential energy surfaces
• Computation of minimum energy paths for quasi-linear problems

Mathematics Subject Classification ID

Dynamics induced by flows and semiflows (37C10)

Cited In (16)

• A Valley Following Method
• Computation of minimum energy paths for quasi-linear problems
• A local minimax method using virtual geometric objects. I. For finding saddles
• A local minimax method using virtual geometric objects. II. For finding equality constrained saddles
• Overcoming Energetic and Time Scale Barriers Using the Potential Energy Surface
• Title not available (Why is that?)
• Modelling and computation of liquid crystals
• Iterative minimization algorithm for efficient calculations of transition states
• The computation of long time Hamiltonian trajectories for molecular systems via global geodesics
• Higher order string method for finding minimum energy paths
• Stability, accuracy and cost of NEB and string methods
• An efficient saddle search method for ordered phase transitions involving translational invariance
• Finding minimum energy reaction paths on ab initio potential energy surfaces using the fast marching method
• Transition pathways between defect patterns in confined nematic liquid crystals
• Newton trajectories for finding stationary points on molecular potential energy surfaces
• The string method as a dynamical system

This page was built for publication: Optimization-based string method for finding minimum energy path

Report a bug (only for logged in users!)Click here to report a bug for this page (MaRDI item Q5372129)