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Projector-energy stationarity is equivalent to Fock commutation
Statement
Let and be the finite-basis model and gradient of Finite-basis projector energy model. A projector is stationary for restricted to —meaning for every —if and only if Stationarity is only a first-order condition; it does not assert that is a minimum.
Facts & Assumptions
Given: A finite-basis projector energy, , and the real Frobenius inner product on Hermitian matrices.
The Hermitian Frobenius gradient satisfies for Hermitian (The finite projector energy is real and has the stated Frobenius gradient).
The tangent directions at are exactly for skew-Hermitian , and each is the velocity of a feasible unitary-conjugation curve (Complex projector tangents are skew-Hermitian commutator directions).
Proof
Let . By [F2], is the velocity at zero of a feasible curve through . The gradient formula [F1] gives . Cyclicity of trace, which follows from , rewrites this as .
Put . Since and are Hermitian, . If is stationary, step 1.1 vanishes for every skew-Hermitian ; choosing gives , so . Conversely, if , step 1.1 vanishes for every , and [F2] says these are all tangent directions, so is stationary.
Depends on
- Finite-basis projector energy model
- The finite projector energy is real and has the stated Frobenius gradient
- Complex projector tangents are skew-Hermitian commutator directions
- The Frobenius norm $\lVert A\rVert_F=(\sum_{i,j}|a_{ij}|^2)^{1/2}$ on real or complex matrices
- Rectangular matrix multiplication and the identity matrix $I_n$, including zero-sized shapes
Used by
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Sources
- Eric Cancès and Claude Le Bris, On the convergence of SCF algorithms for the Hartree-Fock equations, ESAIM: Mathematical Modelling and Numerical Analysis 34 (2000), §2.1 and Lemma 2 (standard reference, not scraped)
- Alan Edelman, Tomás A. Arias, and Steven T. Smith, The Geometry of Algorithms with Orthogonality Constraints, SIAM Journal on Matrix Analysis and Applications 20 (1998), §§2.3.2 and 2.5 (standard reference, not scraped)