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The occupied-projector response map on its strict-gap domain
Definition
Let , , and use the real Hermitian matrix space and projector set of Rank-r orthogonal projector domain. Let be open and let be a specified map. For a Hermitian matrix , write its eigenvalues with multiplicity in ascending order as Write for its finite spectrum, with multiplicity omitted in this set notation. For any Hermitian with , write for the orthogonal projector onto the sum of eigenspaces belonging to its lowest eigenvalues. At a point where define . The strict gap separates the occupied cluster from the unoccupied cluster; eigenvalue multiplicities within either cluster are allowed. The construction's well-definedness as a unique member of is proved in A strict occupied gap defines a unique rank-r spectral projector ↗.
A set has a uniform occupied/unoccupied gap when the displayed gap is at least for every . A self-consistent fixed point is a point with . Its fixed-point residual is whenever is defined. The map is not asserted to be contractive merely because its gap is positive.
Depends on
Used by
- Finite-budget certified SCF with safeguarded DIIS and a contractive fallback Algorithm
- Finite-budget relaxed density-matrix mixing Algorithm
- Finite-budget undamped self-consistent projector iteration Algorithm
- Finite-memory capped DIIS projector proposal with fallback Algorithm
- The finite-basis projector energy model supplies a C1 Hermitian response map Corollary
- A convex density mixture can be admissible without being a projector Example
- A finite-basis occupied projector map can two-cycle despite a uniform gap Example
- The occupied spectral projector has no continuous extension through a zero gap Example
- A strict occupied gap defines a unique rank-r spectral projector Lemma
- Density mixing preserves admissibility but need not preserve idempotence Lemma
- A common separating resolvent contour certifies a Lipschitz response map Theorem
- A contractive self-consistent map converges and admits residual and inexact-solve bounds Theorem
- A level shift preserves a fixed occupied projector exactly under block ordering Theorem
- A separated block spectral projector is Frechet differentiable with a resolvent bound Theorem
- A uniform derivative bound certifies contraction of relaxed density mixing Theorem
Dependency tree · two levels
10 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
- Tosio Kato, Perturbation Theory for Linear Operators, 2nd ed., Chapter II §§1.3–1.4 (standard reference, not scraped)
- Eric Cancès and Claude Le Bris, On the convergence of SCF algorithms for the Hartree-Fock equations, §2.1–§2.2 (standard reference, not scraped)