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ExampleConstruction: AI-generatedVerification: AI-generatedPipeline-generated
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A cusp in a chosen exchange-correlation term violates the C2 hypothesis

Example

With H=diag⁡(1,−1) on C2 and r=1, consider the candidate term Exc(P)=∣tr⁡(HP)∣. Along the rank-one projectors Pθ=uθuθ∗, where uθ=(cos⁡θ,sin⁡θ), its value is ∣cos⁡(2θ)∣ and has a cusp at θ=π/4. This candidate is not C1 on a neighborhood of the projector domain and so is outside the C2 finite-basis model hypothesis.

Facts & Assumptions

Given: H=diag⁡(1,−1), r=1, and the candidate functional Exc(P)=∣tr⁡(HP)∣.

[F1]

The model's exchange-correlation term must be real and C2 on a neighborhood of Pr (Finite-basis projector energy model).

[F2]

A rank-one projector is uu∗ for a unit vector u (Rank-r orthogonal projector domain).

[F3]

The composition of totally differentiable maps is totally differentiable (The chain rule for total derivatives: D(g∘f)(a)=Dg(f(a))∘Df(a)).

Verification

1.1F2givenalgebra

For every θ, uθ∗uθ=1, so [F2] gives Pθ∈P1. Multiplication yields tr⁡(HPθ)=cos⁡2θ−sin⁡2θ=cos⁡(2θ).

2.1F1F3step 1.1algebra∎

Near θ=π/4, the left branch of ∣cos⁡(2θ)∣ has derivative −2 at π/4, while the right branch has derivative 2. The restriction is not differentiable there; by [F3], a C2 ambient functional composed with the smooth curve Pθ would be differentiable. Hence the candidate cannot satisfy the C2 requirement in [F1].

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