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Self consistent projector iterations and certified mixing — Examples

1 · Prerequisites

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

ExampleConstruction: AI-generatedVerification: AI-generatedOpen item page →

The occupied spectral projector has no continuous extension through a zero gap

Example

For n=2,r=1, let H(t)=diag⁡(−t,t). For every t≠0 the lowest eigenvalue is simple, so its occupied projector is defined; at t=0 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 H(t)=diag⁡(−t,t) and the rank-one lowest-eigenvalue projector Π1(H(t)) when the gap is positive.

[F1]

The occupied projector is uniquely defined only on a domain with a strict rth gap (The occupied-projector response map on its strict-gap domain).

Verification

1.1givenF1algebra

If t>0, then −t<t and the lowest eigenvector is e1, so Π1(H(t))=e1e1∗. If t<0, then t<−t and the lowest eigenvector is e2, so Π1(H(t))=e2e2∗.

1.2givenF1algebra

At t=0, both eigenvalues equal 0, so the gap is 0 and every rank-one orthogonal projector onto a line is a lowest-eigenspace projector; there is no unique Π1(H(0)) under [F1].

2.1step 1.1step 1.2algebra∎

The limits as t↓0 and t↑0 are respectively e1e1∗ and e2e2∗, which are distinct because their Frobenius distance is 2. Thus no continuous extension of the uniquely gapped projector exists at t=0.

ExampleConstruction: AI-generatedVerification: AI-generatedOpen item page →

A finite-basis occupied projector map can two-cycle despite a uniform gap

Example

Take n=2, r=1, overlap S=I2, Cholesky factor L=I2, h=0, and Exc=0 in Finite-basis projector energy model. Define G:H2→H2 by G(X)=diag⁡(X11,X22). Here matrix-entry labels 1,2 mean the first and second rows/columns, corresponding to canonical indices 0,1. The associated response map is F(P)=G(P). Let P0=(1000),P1=(0001). For the undamped occupied-projector iteration, P0 and P1 form a strict two-cycle even though the occupied/unoccupied eigenvalue gap equals 1 at both iterates.

Facts & Assumptions

Given: The finite-basis model data above, the rank-one projectors P0,P1, and Φ(P) equal to the projector onto the lowest eigenvalue of F(P) whenever the gap is positive.

[F1]

The finite-basis model permits Hermitian h, real-linear self-adjoint G, and real C2 Exc, with F(P)=h+G(P)+∇Exc(P) (Finite-basis projector energy model).

[F2]

The occupied projector is selected from the r lowest eigenvalues when a strict gap is present (The occupied-projector response map on its strict-gap domain).

[F3]

The undamped update is Pk+1=Φ(Pk) and checks the gap before updating (Finite-budget undamped self-consistent projector iteration).

[F4]

A strict gap makes the selected occupied projector unique (A strict occupied gap defines a unique rank-r spectral projector).

[F5]

The exact diagonal eigensolver returns the ordered eigenvalues and occupied projector of each displayed diagonal matrix.

Verification

1.1givenF1algebra

For Hermitian X,Y, the diagonal entries are real and ⟨G(X),Y⟩F=X11Y11+X22Y22=⟨X,G(Y)⟩F. Thus G is real-linear, Hermitian-valued, and self-adjoint for the Frobenius inner product, so the stated data satisfy [F1]. Each Pi is Hermitian, idempotent, and has trace 1, hence lies in P1.

1.2givenF2F4F5algebra

Direct substitution gives F(P0)=diag⁡(1,0) and F(P1)=diag⁡(0,1). Each matrix has eigenvalues 0<1, so the strict occupied gap is 1 by [F5]. By [F2], the lowest eigenspace of F(P0) is span⁡{(0,1)T} and that of F(P1) is span⁡{(1,0)T}; [F4] guarantees these give the unique projectors Φ(P0)=P1 and Φ(P1)=P0. Thus K={P0,P1} is invariant.

2.1step 1.2F3algebra∎

By [F3], starting at P0 yields P0,P1,P0,P1,…. Since ∥P0−P1∥F=2>0, this sequence does not converge. Thus a positive uniform gap at the iterates alone does not imply convergence.

ExampleConstruction: AI-generatedVerification: AI-generatedOpen item page →

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 K=[0,1] let Φ(x)=x/2+1/4. It is a 1/2-contraction with fixed point x∗=1/2, and its residual-to-error bound is exact.

Facts & Assumptions

Given: K=[0,1] with the usual distance, Φ(x)=x/2+1/4, and an initial value x0∈[0,1].

[F1]

Under its nonempty-complete-space and contraction hypotheses, the general theorem gives d(x,x∗)≤d(x,Φ(x))/(1−q) (A contractive self-consistent map converges and admits residual and inexact-solve bounds).

Verification

1.1givenF1algebra

For x,y∈[0,1], Φ(x)∈[1/4,3/4]⊆[0,1] and ∣Φ(x)−Φ(y)∣=∣x−y∣/2. Solving x=x/2+1/4 gives the unique fixed point x∗=1/2.

2.1step 1.1algebrainduction

The exact iterates satisfy xk+1−1/2=(xk−1/2)/2, so induction gives ∣xk−x∗∣=2−k∣x0−x∗∣.

3.1givenstep 1.1F1algebra∎

For any x∈[0,1], ∣x−Φ(x)∣=∣x−1/2∣/2, hence ∣x−x∗∣=∣x−Φ(x)∣/(1−1/2). This algebraic identity directly realizes the same residual-to-error formula stated conditionally in [F1], without invoking that theorem's hypotheses.

ExampleConstruction: AI-generatedVerification: AI-generatedOpen item page →

A convex density mixture can be admissible without being a projector

Example

In dimension 2 with particle number r=1, let F(X)=diag⁡(0,1) on U=H2 and start from P0=diag⁡(0,1). Its response projector is P1=diag⁡(1,0), and mix with α=1/2.

Facts & Assumptions

Given: The constant Hermitian response F(X)=diag⁡(0,1), P0=diag⁡(0,1), and α=1/2.

[F1]

Every rank-r orthogonal projector is an admissible density (Every rank-r orthogonal projector is an admissible density).

[F3]

Mixing an admissible density with the defined rank-r response projector remains in Dr (Density mixing preserves admissibility but need not preserve idempotence).

Verification

1.1givenF1F2algebra

The matrix P0 is a Hermitian idempotent of trace 1, so P0∈P1 and P0∈D1 by [F1]. The constant response matrix has eigenvalues 0<1, so [F2] gives Φ(P0)=P1=diag⁡(1,0).

2.1step 1.1givenF3algebra

Direct calculation gives D=(1−α)P0+αΦ(P0)=12I2. By [F3], D∈D1; explicitly it is Hermitian, satisfies 0⪯D⪯I2, and has trace 1.

3.1step 2.1algebra∎

But D2=14I2≠D, so D is not idempotent and hence D∉P1. This verifies that relaxed density iterates must not be silently identified with projectors.

ExampleConstruction: AI-generatedVerification: AI-generatedOpen item page →

A reported singular DIIS Gram system triggers the baseline fallback

Example

Let P0=diag⁡(1,0), P1=diag⁡(0,1), and X=(0110). In the finite-basis model choose S=L=I2, h=0, Exc=0, and the real-linear map G(P)=(⟨P,P0⟩F−⟨P,P1⟩F)X+⟨P,X⟩F(P0−P1). At P0 and P1 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 m=2, current pair (P1,F(P1)), preceding pair (P0,F(P0)), coefficient cap C=2, a configured bordered-Gram solver, and an exact Hermitian eigensolver for the mixed Fock matrix.

[F1]

A finite-basis model accepts a real-linear self-adjoint G and defines F(P)=h+G(P)+∇Exc(P) (Finite-basis projector energy model).

[F2]

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).

[F3]

A singular/uncertified configured least-squares solve requests the baseline SCF update (Finite-memory capped DIIS projector proposal with fallback).

Verification

1.1givenF1algebra

The matrices P0,P1,X are mutually Frobenius-orthogonal and ∥P0∥F2=∥P1∥F2=1. Put Δ=P0−P1, so the displayed map is G(A)=⟨A,Δ⟩FX+⟨A,X⟩FΔ. Since this is a real-linear map into the Hermitian span of X,Δ, symmetry of the Frobenius inner product gives ⟨G(A),B⟩F=⟨A,Δ⟩F⟨X,B⟩F+⟨A,X⟩F⟨Δ,B⟩F=⟨A,G(B)⟩F for Hermitian A,B. Thus the model data satisfy [F1].

2.1step 1.1algebra

Substitution gives G(P0)=X and G(P1)=−X. The matrices X and −X have eigenvalues −1,1, so both iterates have gap 2. Direct multiplication gives [G(P0),P0]=(0−110)=[G(P1),P1]≠0.

3.1step 2.1F2F3algebra∎

Writing the common residual as J, the Gram matrix is Bij=⟨J,J⟩F=2,B=(2222), which is singular. The equality-constrained bordered system has matrix (221221110), whose first two rows coincide, so a solver that reports singularity takes the prescribed fallback. With C=2, c=(1/2,1/2) is feasible and minimizes the objective; the objective is constant on c1+c2=1, so [F2] selects this unique minimum-norm minimizer. If a rank-revealing solver returns it instead of reporting singularity, then Fmix=12X−12X=0 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.

ExampleConstruction: AI-generatedVerification: AI-generatedOpen item page →

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 Φ(x)=x/2+1/4 on [0,1], evaluate at x=0. The exact response is 1/4. Suppose the computed response is Φ~(0)=6/25 with certified additive error η=1/100.

Facts & Assumptions

Given: The contraction Φ(x)=x/2+1/4, its fixed point x∗=1/2, x=0, computed value Φ~(0)=6/25, and ∣Φ~(0)−Φ(0)∣≤1/100.

[F1]

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

1.1givenalgebra

The computed residual is ∣0−6/25∣=24/100. By the triangle inequality, ∣0−Φ(0)∣≤∣0−Φ~(0)∣+∣Φ~(0)−Φ(0)∣≤24/100+1/100=25/100.

2.1step 1.1F1algebra∎

Here q=1/2 and ∣0−x∗∣=1/2. The correct certified error bound from [F1] is (25/100)/(1−1/2)=1/2, exact here. Omitting η would give (24/100)/(1/2)=48/100<1/2, which is false.

Sources