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A finite-basis occupied projector map can two-cycle despite a uniform gap
Example
Take , , overlap , Cholesky factor , , and in Finite-basis projector energy model. Define by . Here matrix-entry labels mean the first and second rows/columns, corresponding to canonical indices . The associated response map is . Let For the undamped occupied-projector iteration, and form a strict two-cycle even though the occupied/unoccupied eigenvalue gap equals at both iterates.
Facts & Assumptions
Given: The finite-basis model data above, the rank-one projectors , and equal to the projector onto the lowest eigenvalue of whenever the gap is positive.
The finite-basis model permits Hermitian , real-linear self-adjoint , and real , with (Finite-basis projector energy model).
The occupied projector is selected from the lowest eigenvalues when a strict gap is present (The occupied-projector response map on its strict-gap domain).
The undamped update is and checks the gap before updating (Finite-budget undamped self-consistent projector iteration).
A strict gap makes the selected occupied projector unique (A strict occupied gap defines a unique rank-r spectral projector).
The exact diagonal eigensolver returns the ordered eigenvalues and occupied projector of each displayed diagonal matrix.
Verification
For Hermitian , the diagonal entries are real and Thus is real-linear, Hermitian-valued, and self-adjoint for the Frobenius inner product, so the stated data satisfy [F1]. Each is Hermitian, idempotent, and has trace , hence lies in .
Direct substitution gives and . Each matrix has eigenvalues , so the strict occupied gap is by [F5]. By [F2], the lowest eigenspace of is and that of is ; [F4] guarantees these give the unique projectors and . Thus is invariant.
By [F3], starting at yields . Since , this sequence does not converge. Thus a positive uniform gap at the iterates alone does not imply convergence.
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Sources
- Eric Cancès and Claude Le Bris, On the convergence of SCF algorithms for the Hartree-Fock equations, §2.2 and Example 9 (standard reference, not scraped)