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Self consistent projector iterations and certified mixing — Examples
1 · Prerequisites
- Algebraic Closure, Embeddings, and Separability
- Algebraic Extensions, Extension Degree, and Finite Fields
- Binary Operations, Monoids, Groups and Subgroups
- Compactness in Metric Spaces
- Completeness, Completion, and Uniform Continuity
- Composition Series, the Jordan–Hölder Theorem and Solvable Groups
- Congruences, the Integers Modulo n and the Chinese Remainder Theorem
- Construction of the Natural Numbers
- Construction of the Real Numbers via Cauchy Sequences
- Construction of the Real Numbers via Dedekind Cuts
- Continuity, IVT, EVT, and Uniform Continuity
- Cosets, Index and Lagrange's Theorem
- Countability and Uncountability
- Cyclic Groups and Direct Products
- Determinants of Matrices over a Commutative Ring
- Diagonalisation and the Minimal Polynomial
- Direct Matrix Factorisations: LU, Cholesky and QR
- Divisibility, Euclidean Domains, Principal Ideal Domains and Unique Factorisation
- Divisibility, Greatest Common Divisors and Bézout's Identity
- Dual Spaces, Bilinear and Quadratic Forms, and Sylvester's Law of Inertia
- Eigenvalues, Eigenvectors and the Characteristic Polynomial
- Finite basis projector energies and variational electronic structure
- Finite Counting, Factorials and Binomial Coefficients
- Finite-element eigenvalue approximation
- Foundations of the Real Numbers for Analysis
- Group Actions, Orbits, Stabilisers and Cayley's Theorem
- Group Homomorphisms and the Isomorphism Theorems
- Ideals, Quotient Rings and the Isomorphism Theorems for Rings
- Inner Product Spaces, Gram-Schmidt, Projections and Adjoints
- Limits of Real Functions
- Linear Independence, Bases and Dimension
- Linear Transformations, Rank-Nullity and Quotient Spaces
- Matrices, the Matrix of a Linear Map, and Change of Basis
- Matrix Differentiation and First-order Spectral Perturbation
- Matrix Norms, Condition Numbers and Numerical Stability
- Metric Spaces
- Monotone Sequences, Bolzano-Weierstrass, and Cauchy Completeness
- Nonlinear equations and Newton methods
- Normal Subgroups and Quotient Groups
- Order, Zorn's Lemma, and the Axiom of Choice
- Polynomial Rings, the Division Algorithm and Roots
- Primes, Euclid's Lemma and the Fundamental Theorem of Arithmetic
- Relations, Functions, and Quotients
- Rings, Subrings, Integral Domains and Fields
- Roots, Rational Powers, and Classical Inequalities
- Self consistent projector iterations and certified mixing
- Sequences and Limits
- Simple Field Extensions and the Construction of the Complex Numbers
- Splitting Fields
- Suprema and Infima
- Sylow's Theorems, p-Groups and Nilpotent Groups
- Symmetric Groups, Cycle Decomposition and the Sign Homomorphism
- The Determinant of a Linear Operator, Cofactors and Cramer's Rule
- The Fundamental Theorem of Algebra
- The Fundamental Theorem of Finite Abelian Groups
- The Galois Correspondence
- The Spectral Theorem, Positive Operators and Singular Value Decomposition
- The ZFC Axioms and the Basic Set Constructions
- Topology of ℝ
- Triangularisation, Generalised Eigenspaces and Jordan Canonical Form
- Vector Spaces, Linear Subspaces, Span and Direct Sums
2 · Summary
These computations exhibit a finite-basis SCF two-cycle even with a positive gap, the discontinuity at a gap closing, and an affine contraction with its residual error bound. They add a response-evaluation error to the residual certificate, show a mixed density outside the projector manifold, and work out a singular DIIS Gram fallback. The finite examples check their matrices directly and make no general convergence claim for bare DIIS.
3 · Logical flowchart
4 · Definitions, theorems and proofs
None yet.
5 · Examples, counterexamples and false statements
The occupied spectral projector has no continuous extension through a zero gap
Example
For , let . For every the lowest eigenvalue is simple, so its occupied projector is defined; at the occupied/unoccupied gap vanishes and the lowest rank-one projector is not unique. The two one-sided limits of the defined projectors differ.
Facts & Assumptions
Given: The Hermitian path and the rank-one lowest-eigenvalue projector when the gap is positive.
The occupied projector is uniquely defined only on a domain with a strict th gap (The occupied-projector response map on its strict-gap domain).
Verification
If , then and the lowest eigenvector is , so . If , then and the lowest eigenvector is , so .
At , both eigenvalues equal , so the gap is and every rank-one orthogonal projector onto a line is a lowest-eigenspace projector; there is no unique under [F1].
The limits as and are respectively and , which are distinct because their Frobenius distance is . Thus no continuous extension of the uniquely gapped projector exists at .
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.
An affine response map realizes the contraction and residual estimates
Example
This is a scalar fixed-point response model, not an occupied spectral projector. On let . It is a -contraction with fixed point , and its residual-to-error bound is exact.
Facts & Assumptions
Given: with the usual distance, , and an initial value .
Under its nonempty-complete-space and contraction hypotheses, the general theorem gives (A contractive self-consistent map converges and admits residual and inexact-solve bounds).
Verification
For , and . Solving gives the unique fixed point .
The exact iterates satisfy , so induction gives .
For any , , hence . This algebraic identity directly realizes the same residual-to-error formula stated conditionally in [F1], without invoking that theorem's hypotheses.
A convex density mixture can be admissible without being a projector
Example
In dimension with particle number , let on and start from . Its response projector is , and mix with .
Facts & Assumptions
Given: The constant Hermitian response , , and .
Every rank- orthogonal projector is an admissible density (Every rank-r orthogonal projector is an admissible density).
A strict gap defines a unique occupied response projector (The occupied-projector response map on its strict-gap domain, A strict occupied gap defines a unique rank-r spectral projector).
Mixing an admissible density with the defined rank- response projector remains in (Density mixing preserves admissibility but need not preserve idempotence).
Verification
The matrix is a Hermitian idempotent of trace , so and by [F1]. The constant response matrix has eigenvalues , so [F2] gives .
Direct calculation gives . By [F3], ; explicitly it is Hermitian, satisfies , and has trace .
But , so is not idempotent and hence . This verifies that relaxed density iterates must not be silently identified with projectors.
A reported singular DIIS Gram system triggers the baseline fallback
Example
Let , , and . In the finite-basis model choose , , , and the real-linear map At and the commutator residuals are equal and nonzero, making the two-vector Gram matrix singular. A solver that reports this singular system uses the specified baseline fallback, even though the exact capped minimizer exists.
Facts & Assumptions
Given: The finite-basis model and DIIS proposal algorithm, with memory cap , current pair , preceding pair , coefficient cap , a configured bordered-Gram solver, and an exact Hermitian eigensolver for the mixed Fock matrix.
A finite-basis model accepts a real-linear self-adjoint and defines (Finite-basis projector energy model).
The capped least-squares problem has a unique minimum-norm minimizer even when its Gram matrix is singular (Capped DIIS coefficients have a unique minimum-norm least-squares selection).
A singular/uncertified configured least-squares solve requests the baseline SCF update (Finite-memory capped DIIS projector proposal with fallback).
Verification
The matrices are mutually Frobenius-orthogonal and . Put , so the displayed map is . Since this is a real-linear map into the Hermitian span of , symmetry of the Frobenius inner product gives for Hermitian . Thus the model data satisfy [F1].
Substitution gives and . The matrices and have eigenvalues , so both iterates have gap . Direct multiplication gives
Writing the common residual as , the Gram matrix is which is singular. The equality-constrained bordered system has matrix , whose first two rows coincide, so a solver that reports singularity takes the prescribed fallback. With , is feasible and minimizes the objective; the objective is constant on , so [F2] selects this unique minimum-norm minimizer. If a rank-revealing solver returns it instead of reporting singularity, then has no strict gap, and the proposal algorithm again falls back by its candidate-gap branch. Thus either outcome of this configured solve uses the baseline.
An additive response-evaluation tolerance enters the fixed-point residual certificate
Example
This scalar calculation isolates the additive response-error term in the SCF residual certificate; it is not itself an eigensolve.
For the scalar contraction on , evaluate at . The exact response is . Suppose the computed response is with certified additive error .
Facts & Assumptions
Given: The contraction , its fixed point , , computed value , and .
An inexact update's error bound uses the exact response residual plus its certified evaluation error (A contractive self-consistent map converges and admits residual and inexact-solve bounds).
Verification
The computed residual is . By the triangle inequality,
Here and . The correct certified error bound from [F1] is , exact here. Omitting would give , which is false.
Sources
- Tosio Kato, Perturbation Theory for Linear Operators, 2nd ed., Chapter II §1.4–§1.6
- Eric Cancès and Claude Le Bris, On the convergence of SCF algorithms for the Hartree-Fock equations, §2.2 and Example 9
- Eric Cancès, Gaspard Kemlin, and Antoine Levitt, Convergence analysis of direct minimization and self-consistent iterations, §4.4
- Thorsten Rohwedder, An analysis for some methods and algorithms of quantum chemistry, Chapter 4 §4.1
- Homer F. Walker and Peng Ni, Anderson Acceleration for Fixed-Point Iterations, §1