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An ill-conditioned overlap preserves exact Ritz values but amplifies coordinate errors

Example

For 0<ε<1, take Sε=(11−ε1−ε1). This overlap is positive definite but has spectral (2-norm) condition number (2−ε)/ε. Cholesky whitening preserves exact generalized Ritz values and Rayleigh quotients, while the map from whitened coordinates back to basis coefficients has operator norm ε−1/2. Thus exact variational invariance does not imply good numerical conditioning.

Facts & Assumptions

Given: 0<ε<1, the overlap matrix Sε, a Cholesky factor Sε=LL∗, and a Hermitian pencil matrix.

[F1]

Cholesky whitening gives an equivalent generalized Ritz pencil and preserves its Rayleigh quotient (Positive-definite overlap whitening preserves a generalized Ritz pencil).

Verification

1.1F2givenalgebra

The vectors q+=(1,1)/2 and q−=(1,−1)/2 are orthonormal and satisfy Sεq+=(2−ε)q+ and Sεq−=εq−. Both eigenvalues are positive, and their ratio is (2−ε)/ε.

2.1F1F2step 1.1algebra

Let Sε=LL∗ be its Cholesky factorization. By [F1], y=L∗c preserves the exact generalized eigenvalues and Rayleigh quotient. For any matrix A, ∥A∥22=max⁡∥x∥2=1x∗A∗Ax, which equals the largest eigenvalue of the positive Hermitian matrix A∗A by [F2]. Since (L−1)∗L−1=L−∗L−1=Sε−1, its eigenvalues are 1/ε and 1/(2−ε), so ∥L−1∥2=ε−1/2. For A=L−∗, A∗A=L−1L−∗=L−1Sε−1L, which is similar to Sε−1; hence ∥L−∗∥2=ε−1/2 as well. The operator norm is attained on a unit vector in this finite-dimensional space, so a unit perturbation in a maximizing direction is amplified by this factor when converted back to coefficient coordinates.

3.1F1step 1.1step 2.1given∎

As ε↓0, the condition number and coordinate amplification diverge, although the exact whitening identities in [F1] continue to hold for each ε>0. This is a conditioning observation; it gives no finite-precision energy-error estimate without a specified perturbation model.

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