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A separated dimer mode gives a local inexact saddle error bound
Statement
Let , let be open, and let using the convention of maps and multi-index derivative notation in Euclidean space. Fix . Put and suppose a validated ordered eigenvalue enclosure certifies index one with gap as in Validated ordered eigenvalue enclosures for an index-one Hessian, so and for . Let , let be a unit direction accepted by the rotation test of Finite-budget dimer rotation and saddle translation, and assume the whole segment lies in . Let be the paired-force estimate, with . Suppose each force evaluation has Euclidean error at most and the third derivatives of each gradient coordinate along this segment are bounded by . Set
If and the measured Rayleigh estimate , then the sine of the angle from to the lowest-eigenvalue line of satisfies
where is any unit eigenvector for . This is a conditional mode bound; rotation success alone is not an index certificate.
Let . If , itself is an index-one critical point. If , put and additionally assume , is -Lipschitz in the induced Euclidean operator norm on that ball, and . Then there is a unique index-one critical point in and
The dimer direction bound does not replace the validated eigenvalue enclosure or the residual, inverse, and Hessian-Lipschitz conditions in this local saddle certificate.
Facts & Assumptions
Given: The potential and point, validated ordered eigenvalue enclosure, accepted unit dimer direction, paired-force estimate and error data, gradient residual, and (when ) the local Hessian-Lipschitz hypotheses in the Statement.
The validated intervals establish and for (Validated ordered eigenvalue enclosures for an index-one Hessian).
The dimer rotation test has accepted with , and .
The force errors and third-derivative bound give the stated value .
For the local saddle conclusion with , the stated ball and radius hypotheses hold, and for all in that ball, where .
Since , it is ; The Hessian of a scalar field is symmetric makes symmetric, hence self-adjoint in the standard Euclidean inner product, so Real spectral theorem: a self-adjoint endomorphism of a finite-dimensional real inner product space has an orthonormal eigenbasis gives an orthonormal eigenbasis.
Paired force evaluations give a second-order Hessian-vector estimate: under the stated paired-force and derivative-error bounds.
Cauchy-Schwarz with its equality case, the triangle inequality for , the parallelogram law and polarisation: for a unit vector , ; orthogonal projection does not increase Euclidean norm, by the orthogonal decomposition into parallel and perpendicular parts.
Validated Hessian enclosures and a small gradient residual certify a nearby index-one saddle: the eigenvalue gap, gradient residual, inverse bound, and local Hessian-Lipschitz/radius conditions give the stated unique nearby index-one critical point.
Proof
By [F1], choose an orthonormal eigenbasis for , ordered so that their eigenvalues are . Since is unit, write with .
Put . From [F2] and [F3], , so .
Since , . By [A2], [F2], and the projection bound in [F3], .
For every , [A1] and step 2.1 give . Expanding step 3.1 in the eigenbasis from step 1.1 yields . As , taking nonnegative square roots proves the stated sine-angle bound.
If , the zero-residual branch of Validated Hessian enclosures and a small gradient residual certify a nearby index-one saddle and [A1] make an exact index-one critical point. If , [A1] and [A4] are exactly the enclosure, residual, and neighborhood hypotheses of [F4]; applying it gives the unique index-one critical point in the radius- ball and the bound . This local error conclusion is independent of the mode-angle estimate and adds no global convergence claim for the finite dimer iteration.
Depends on
- Finite-budget dimer rotation and saddle translation
- Validated ordered eigenvalue enclosures for an index-one Hessian
- Paired force evaluations give a second-order Hessian-vector estimate
- Validated Hessian enclosures and a small gradient residual certify a nearby index-one saddle
- $C^k$ maps and multi-index derivative notation in Euclidean space
- The Hessian of a $C^2$ scalar field is symmetric
- Real spectral theorem: a self-adjoint endomorphism of a finite-dimensional real inner product space has an orthonormal eigenbasis
- Cauchy-Schwarz $\lvert\langle x,y\rangle\rvert \le \lVert x\rVert_2\lVert y\rVert_2$ with its equality case, the triangle inequality for $\lVert\cdot\rVert_2$, the parallelogram law and polarisation
Used by
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Sources
- Graeme Henkelman and Hannes Jónsson, A dimer method for finding saddle points on high dimensional potential surfaces using only first derivatives (standard reference, not scraped)
- Tobin A. Driscoll and Richard J. Braun, Fundamentals of Numerical Computation, version 1.0 (standard reference, not scraped)