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Unification of algorithms for minimum mode optimization

Authors: Yi, Zeng; Penghao, Xiao; Graeme, Henkelman;

Unification of algorithms for minimum mode optimization

Abstract

Minimum mode following algorithms are widely used for saddle point searching in chemical and material systems. Common to these algorithms is a component to find the minimum curvature mode of the second derivative, or Hessian matrix. Several methods, including Lanczos, dimer, Rayleigh-Ritz minimization, shifted power iteration, and locally optimal block preconditioned conjugate gradient, have been proposed for this purpose. Each of these methods finds the lowest curvature mode iteratively without calculating the Hessian matrix, since the full matrix calculation is prohibitively expensive in the high dimensional spaces of interest. Here we unify these iterative methods in the same theoretical framework using the concept of the Krylov subspace. The Lanczos method finds the lowest eigenvalue in a Krylov subspace of increasing size, while the other methods search in a smaller subspace spanned by the set of previous search directions. We show that these smaller subspaces are contained within the Krylov space for which the Lanczos method explicitly finds the lowest curvature mode, and hence the theoretical efficiency of the minimum mode finding methods are bounded by the Lanczos method. Numerical tests demonstrate that the dimer method combined with second-order optimizers approaches but does not exceed the efficiency of the Lanczos method for minimum mode optimization.

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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
69
Top 10%
Top 10%
Top 10%
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