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The Journal of Chemical Physics
Article . 2014 . Peer-reviewed
Data sources: Crossref
https://dx.doi.org/10.48550/ar...
Article . 2014
License: arXiv Non-Exclusive Distribution
Data sources: Datacite
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Certification and the potential energy landscape

Authors: Dhagash Mehta; Jonathan D. Hauenstein; David J. Wales;

Certification and the potential energy landscape

Abstract

Typically, there is no guarantee that a numerical approximation obtained using standard nonlinear equation solvers is indeed an actual solution, meaning that it lies in the quadratic convergence basin. Instead, it may lie only in the linear convergence basin, or even in a chaotic region, and hence not converge to the corresponding stationary point when further optimization is attempted. In some cases, these non-solutions could be misleading. Proving that a numerical approximation will quadratically converge to a stationary point is termed certification. In this report, we provide details of how Smale's α-theory can be used to certify numerically obtained stationary points of a potential energy landscape, providing a mathematical proof that the numerical approximation does indeed correspond to an actual stationary point, independent of the precision employed.

Keywords

High Energy Physics - Theory, Chemical Physics (physics.chem-ph), Statistical Mechanics (cond-mat.stat-mech), High Energy Physics - Theory (hep-th), Physics - Chemical Physics, FOS: Mathematics, FOS: Physical sciences, Mathematics - Numerical Analysis, Numerical Analysis (math.NA), Condensed Matter - Statistical Mechanics

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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!
5
Average
Average
Top 10%
Green
bronze