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Finite-budget SCF response iterations return a status in bounded outer work
Statement
For admissible inputs of any of the three cited SCF iterations with finite budget , there are at most updates. The undamped and relaxed procedures use at most fixed-point residual tests; the certified DIIS procedure uses at most , counting one current-point test and at most one candidate test at each nonterminal pass. Under returning spectrum/eigensolver, response, constrained least-squares, metric and comparison primitives, each procedure terminates with a stated residual, gap, eigensolver, response-evaluation, invariance-certificate or budget status. This is a work/status bound and does not assert contraction, convergence or tolerance attainment.
Facts & Assumptions
Given: Any of the three algorithms' admissible inputs and returning primitives.
Finite-budget undamped self-consistent projector iteration checks the spectrum/gap, then its residual, then the budget, and updates only at indices below .
Finite-budget relaxed density-matrix mixing uses the same index and stopping order for its relaxed residual, with earlier gap/eigensolver returns allowed.
Finite-budget certified SCF with safeguarded DIIS and a contractive fallback checks one current response residual at each entered index, attempts at most one candidate residual test before any update, and stops at budget index .
Proof
At the initial entered index , no update has occurred. Each baseline procedure permits at most one residual test after its spectrum and gap checks; the certified DIIS procedure permits one current residual test and, only if , at most one candidate residual test.
Before an entered index , its preceding entered indices are exactly , with at most preceding updates, at most residual tests for either baseline procedure, and at most residual tests for the certified DIIS procedure.
A baseline pass permits at most one residual test; a certified DIIS pass permits at most two, for its current point and a candidate. A continuing pass requires and makes at most one update before entering . Thus the preceding counts increase by at most one update and, respectively, one or two residual tests, proving step 1.2 at the next index. Any earlier gap, eigensolver, response-evaluation, invariance, residual or budget return creates no further pass.
The base and induction step show that entered indices form an initial segment of , with at most residual tests for either baseline procedure and at most for certified DIIS, since index checks the current response and returns before a candidate attempt or update. All three make at most updates. Every entered pass has finitely many returning primitives, so each procedure terminates with a stated status, including when . These are only outer-work and status bounds.
Depends on
Used by
Nothing in the library uses this result yet.
Cited to discharge well-definedness by Finite-budget certified SCF with safeguarded DIIS and a contractive fallback, Finite-budget relaxed density-matrix mixing and Finite-budget undamped self-consistent projector iteration.
Dependency tree · two levels
11 results within two dependency steps of this one, each drawn at its shortest distance from it. An arrow runs from a result to what uses it, so the chart reads left to right and ends at this result, which carries a heavier outline. Every node is a link to that result. Click elsewhere on the chart to enlarge it.
Sources
- Tobin A. Driscoll and Richard J. Braun, Fundamentals of Numerical Computation (standard reference, not scraped)