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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 is on the model's open domain. At every with an occupied/unoccupied gap, the occupied-projector map is on a sufficiently small neighborhood of where that gap persists.
Facts & Assumptions
Given: A finite-basis model with Hermitian , real-linear , and real functional on an open neighborhood; a point at which has a strict -th spectral gap.
The model defines , with real-linear and of class (Finite-basis projector energy model).
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).
A gapped block projector is on a neighborhood with a common separating contour (A separated block spectral projector is Frechet differentiable with a resolvent bound).
The derivative of a composition is the composition of the derivatives (The chain rule for total derivatives: ).
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).
The operator norm is at most the Frobenius norm, and both are continuous finite-dimensional norms (The operator norm is zero on the zero domain and otherwise is max_{||v||=1} ||Tv||, The Frobenius norm on real or complex matrices, Spectral and Frobenius norms are unitarily invariant, are given by singular values, and satisfy the sharp rank comparison).
The gapped response map is the unique rank- occupied projector (A strict occupied gap defines a unique rank-r spectral projector).
The convention in finite-dimensional real coordinates gives continuous partial derivatives through order two ( maps and multi-index derivative notation in Euclidean space).
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).
A real-linear map between finite-dimensional Euclidean spaces is bounded and continuous (Every Euclidean linear map has a unique matrix and satisfies for some ).
Proof
Identify the real Hermitian space with its finite coordinate space. The constant map has derivative zero. The real-linear map is continuous by [F9] and has derivative at every point because . By [F7] the first partials of are : each has first partials given by the continuous second partials of , and [F8] makes each component of total differentiable with continuous derivative. Thus all three summands in [F1] are , so is and Hermitian-valued on the model's open domain.
Continuity of gives a neighborhood of on which , where is the gap at . By [F6], the operator-norm difference is also less than . By [F5] this image lies in a common gap-preserving ball; [F3] makes its block projector there and [L1] identifies it with the defined occupied projector. By [F4], is on .
Depends on
- The occupied-projector response map on its strict-gap domain
- A strict occupied gap defines a unique rank-r spectral projector
- Finite-basis projector energy model
- The real Frechet derivative on real and complex matrix spaces with the Frobenius norm
- Continuously differentiable maps, local inverses, and local diffeomorphisms
- $C^k$ maps and multi-index derivative notation in Euclidean space
- If all partial derivatives exist on a neighbourhood and are continuous at a point, then the map is totally differentiable there with Jacobian derivative
- Every Euclidean linear map has a unique matrix and satisfies $\|Lh\|_2\le K\|h\|_2$ for some $K\ge0$
- A spectral gap persists on a computable matrix ball with a uniform resolvent bound
- The operator norm is zero on the zero domain and otherwise is max_{||v||=1} ||Tv||
- The Frobenius norm $\lVert A\rVert_F=(\sum_{i,j}|a_{ij}|^2)^{1/2}$ on real or complex matrices
- Spectral and Frobenius norms are unitarily invariant, are given by singular values, and satisfy the sharp rank comparison
- A separated block spectral projector is Frechet differentiable with a resolvent bound
- The chain rule for total derivatives: $D(g\circ f)(a)=Dg(f(a))\circ Df(a)$
Used by
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Sources
- Eric Cancès and Claude Le Bris, On the convergence of SCF algorithms for the Hartree-Fock equations, §2.1 (standard reference, not scraped)