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A separated dimer mode gives a local inexact saddle error bound

Statement

Let d≥2, let U⊆Rd be open, and let V∈C4(U,R) using the convention of Ck maps and multi-index derivative notation in Euclidean space. Fix x∈U. Put H=∇2V(x) and suppose a validated ordered eigenvalue enclosure certifies index one with gap γ>0 as in Validated ordered eigenvalue enclosures for an index-one Hessian, so λ1(H)≤−γ and λj(H)≥γ for j≥2. Let ϵ>0, let v be a unit direction accepted by the rotation test of Finite-budget dimer rotation and saddle translation, and assume the whole segment x+[−ϵ,ϵ]v lies in U. Let Dϵ be the paired-force estimate, with ∥(I−vvT)Dϵ∥2≤τrot. Suppose each force evaluation has Euclidean error at most η and the third derivatives of each gradient coordinate along this segment are bounded by M4. Set

δ:=d M46ϵ2+ηϵ.

If δ≤γ/4 and the measured Rayleigh estimate vTDϵ≤−γ/2, then the sine of the angle from v to the lowest-eigenvalue line of H satisfies

sin⁡∠(v,q1):=1−∣q1Tv∣2≤4(τrot+δ)5γ,

where q1 is any unit eigenvector for λ1(H). This is a conditional mode bound; rotation success alone is not an index certificate.

Let ϵg=∥∇V(x)∥2. If ϵg=0, x itself is an index-one critical point. If ϵg>0, put ρ=2ϵg/γ and additionally assume B2(x,2ρ)⊂U, H(⋅)=∇2V(⋅) is L-Lipschitz in the induced Euclidean operator norm on that ball, and Lρ/γ≤1/2. Then there is a unique index-one critical point x∗ in B‾2(x,ρ) and

∥x∗−x∥2≤ρ=2ϵgγ.

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 ϵg>0) the local Hessian-Lipschitz hypotheses in the Statement.

[A1]

The validated intervals establish λ1(H)≤−γ and λj(H)≥γ for j≥2 (Validated ordered eigenvalue enclosures for an index-one Hessian).

[A2]

The dimer rotation test has accepted v with ∥(I−vvT)Dϵ∥2≤τrot, and vTDϵ≤−γ/2.

[A3]

The force errors and third-derivative bound give the stated value δ.

[A4]

For the local saddle conclusion with ϵg>0, the stated ball and radius hypotheses hold, and ∥H(y)−H(z)∥op≤L∥y−z∥2 for all y,z in that ball, where ∥A∥op=sup⁡∥u∥2=1∥Au∥2.

[F1]

Since V∈C4, it is C2; The Hessian of a C2 scalar field is symmetric makes H 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.

[F2]

Paired force evaluations give a second-order Hessian-vector estimate: ∥Dϵ−Hv∥2≤δ under the stated paired-force and derivative-error bounds.

[F3]

Cauchy-Schwarz ∣⟨x,y⟩∣≤∥x∥2∥y∥2 with its equality case, the triangle inequality for ∥⋅∥2, the parallelogram law and polarisation: for a unit vector v, ∣vTw∣≤∥w∥2; orthogonal projection I−vvT does not increase Euclidean norm, by the orthogonal decomposition into parallel and perpendicular parts.

[F4]

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

technique · direct
1.1A1F1given

By [F1], choose an orthonormal eigenbasis q1,…,qd for H, ordered so that their eigenvalues are λ1≤⋯≤λd. Since v is unit, write v=∑j=1dcjqj with ∑jcj2=1.

2.1A2A3F2F3step 1.1algebra

Put μ=vTHv. From [F2] and [F3], ∣vT(Dϵ−Hv)∣≤δ, so μ≤vTDϵ+δ≤−γ/2+γ/4=−γ/4.

3.1A2A3F2F3step 2.1algebra

Since vTHv=μ, (I−vvT)Hv=(H−μI)v. By [A2], [F2], and the projection bound in [F3], ∥(H−μI)v∥2≤∥(I−vvT)Dϵ∥2+∥(I−vvT)(Hv−Dϵ)∥2≤τrot+δ.

4.1A1step 1.1step 2.1step 3.1algebra

For every j≥2, [A1] and step 2.1 give λj−μ≥γ+γ/4=5γ/4. Expanding step 3.1 in the eigenbasis from step 1.1 yields (5γ4)2∑j=2dcj2≤∑j=2d(λj−μ)2cj2≤∥(H−μI)v∥22≤(τrot+δ)2. As ∑j=2dcj2=1−∣q1Tv∣2, taking nonnegative square roots proves the stated sine-angle bound.

5.1A1A4F4step 4.1given∎

If ϵg=0, the zero-residual branch of Validated Hessian enclosures and a small gradient residual certify a nearby index-one saddle and [A1] make x an exact index-one critical point. If ϵg>0, [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-ρ ball and the bound ∥x∗−x∥2≤2ϵg/γ. This local error conclusion is independent of the mode-angle estimate and adds no global convergence claim for the finite dimer iteration.

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