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The finite-basis projector energy model supplies a C1 Hermitian response map

Statement

For the finite-basis data on the model's open Hermitian domain in Finite-basis projector energy model, the Hermitian response F(P)=h+G(P)+∇Exc(P) is C1 on the model's open domain. At every P0 with an occupied/unoccupied gap, the occupied-projector map Φ(P)=Πr(F(P)) is C1 on a sufficiently small neighborhood of P0 where that gap persists.

Facts & Assumptions

Given: A finite-basis model with Hermitian h, real-linear G:Hn→Hn, and real C2 functional Exc on an open neighborhood; a point P0 at which F(P0) has a strict r-th spectral gap.

[F1]

The model defines F(P)=h+G(P)+∇Exc(P), with G real-linear and Exc of class C2 (Finite-basis projector energy model).

[F2]

The real Frechet derivative treats complex matrix spaces as real finite-dimensional spaces (The real Frechet derivative on real and complex matrix spaces with the Frobenius norm).

[F3]

A gapped block projector is C1 on a neighborhood with a common separating contour (A separated block spectral projector is Frechet differentiable with a resolvent bound).

[F4]

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

[F5]

A computable operator-norm ball around a Hermitian matrix with a strict occupied gap retains that gap (A spectral gap persists on a computable matrix ball with a uniform resolvent bound).

[L1]

The gapped response map is the unique rank-r occupied projector (A strict occupied gap defines a unique rank-r spectral projector).

[F7]

The C2 convention in finite-dimensional real coordinates gives continuous partial derivatives through order two (Ck maps and multi-index derivative notation in Euclidean space).

[F8]

A map whose coordinate partial derivatives exist and are continuous is total differentiable with those derivatives (If all partial derivatives exist on a neighbourhood and are continuous at a point, then the map is totally differentiable there with Jacobian derivative).

[F9]

A real-linear map between finite-dimensional Euclidean spaces is bounded and continuous (Every Euclidean linear map has a unique matrix and satisfies ∥Lh∥2≤K∥h∥2 for some K≥0).

Proof

1.1givenF1F2F7F8F9algebra

Identify the real Hermitian space with its finite coordinate space. The constant map P↦h has derivative zero. The real-linear map G is continuous by [F9] and has derivative G at every point because G(P+H)−G(P)−G(H)=0. By [F7] the first partials of Exc are C1: each has first partials given by the continuous second partials of Exc, and [F8] makes each component of ∇Exc total differentiable with continuous derivative. Thus all three summands in [F1] are C1, so F is C1 and Hermitian-valued on the model's open domain.

2.1step 1.1F3F4F5F6L1choose∎

Continuity of F gives a neighborhood V of P0 on which ∥F(P)−F(P0)∥F<g/4, where g is the gap at P0. By [F6], the operator-norm difference is also less than g/4. By [F5] this image lies in a common gap-preserving ball; [F3] makes its block projector C1 there and [L1] identifies it with the defined occupied projector. By [F4], Φ=Πr∘F is C1 on V.

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