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An ill-conditioned overlap preserves exact Ritz values but amplifies coordinate errors
Example
For , take This overlap is positive definite but has spectral (2-norm) condition number . Cholesky whitening preserves exact generalized Ritz values and Rayleigh quotients, while the map from whitened coordinates back to basis coefficients has operator norm . Thus exact variational invariance does not imply good numerical conditioning.
Facts & Assumptions
Given: , the overlap matrix , a Cholesky factor , and a Hermitian pencil matrix.
Cholesky whitening gives an equivalent generalized Ritz pencil and preserves its Rayleigh quotient (Positive-definite overlap whitening preserves a generalized Ritz pencil).
Hermitian matrices have orthonormal eigenbases (Complex spectral theorem: a normal endomorphism of a finite-dimensional complex inner product space has an orthonormal eigenbasis, and conversely); the operator norm is the maximum of over unit vectors (The operator norm is zero on the zero domain and otherwise is max_{||v||=1} ||Tv||).
Verification
The vectors and are orthonormal and satisfy and . Both eigenvalues are positive, and their ratio is .
Let be its Cholesky factorization. By [F1], preserves the exact generalized eigenvalues and Rayleigh quotient. For any matrix , , which equals the largest eigenvalue of the positive Hermitian matrix by [F2]. Since , its eigenvalues are and , so . For , , which is similar to ; hence 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.
As , the condition number and coordinate amplification diverge, although the exact whitening identities in [F1] continue to hold for each . This is a conditioning observation; it gives no finite-precision energy-error estimate without a specified perturbation model.
Depends on
- Finite-basis projector energy model
- Positive-definite overlap whitening preserves a generalized Ritz pencil
- Complex spectral theorem: a normal endomorphism of a finite-dimensional complex inner product space has an orthonormal eigenbasis, and conversely
- The operator norm is zero on the zero domain and otherwise is max_{||v||=1} ||Tv||
Used by
Nothing in the library uses this result yet.
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