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Complex finite-basis PC-VAR optimization on Grassmann
Example
Take the complex finite-basis PC-VAR energy and Hermitian gradient from Finite-basis projector energy model and The finite projector energy is real and has the stated Frobenius gradient. The model's domain is the rank- Hermitian projector set, with . A complex orthonormal frame represents , and unitary frame changes preserve . The model-specific Grassmann gradient is
Start from any and set . Choose , , , , , and ; use an outer cap at least the bound in Riemannian trust regions reach an epsilon-gradient iterate.
Use the complex polar retraction and the finite-budget trust-region method of Finite-budget Riemannian trust-region method, with the inner subproblem routine returning failure immediately so the method uses its explicit Cauchy fallback. Since , the small-radius safeguard also selects the Cauchy step at every positive radius. The polar map preserves the projector's Hermitian, idempotent, rank- constraints at every trial; rejected trials leave the current projector unchanged. Because the finite-basis energy is on a neighborhood and the complex Grassmannian is compact, its pullback gradients are uniformly Lipschitz on every fixed bounded tangent disk. Choose the zero self-adjoint model operator, which is uniformly bounded. Thus the hypotheses of Riemannian trust regions reach an epsilon-gradient iterate hold, and its first-order target is reached within the theorem's explicit accepted and rejected outer-trial bound when the finite cap is chosen accordingly. This is a finite-dimensional optimization guarantee; no claim is made that an arbitrary selected exchange-correlation functional models exact continuum physics.
Facts & Assumptions
Given: The finite-basis PC-VAR model of Finite-basis projector energy model, its real-valued energy and Hermitian Frobenius gradient (The finite projector energy is real and has the stated Frobenius gradient), , and an initial frame defining .
The model defines on rank- Hermitian projectors (Finite-basis projector energy model).
The real-valued energy has Hermitian Frobenius gradient (The finite projector energy is real and has the stated Frobenius gradient).
The complex Grassmann tangent is represented by and projects by (Complex Stiefel and Grassmann tangent projections).
The gradient of a Hermitian projector energy with gradient is (Gradient of a unitary-invariant Hermitian projector energy).
Complex Grassmann is compact, and its polar map is defined on horizontal vectors, maps to orthonormal frames, is smooth, and has frame differential (Finite-dimensional complex Stiefel and Grassmann manifolds are compact, Polar retraction on the complex Grassmannian, The complex Grassmann polar map is a first-order retraction).
The trust-region method uses a retracted trial, leaves the current point on rejection, and has the proved first-order count under its pullback hypotheses (Finite-budget Riemannian trust-region method, Riemannian trust regions reach an epsilon-gradient iterate).
Every finite-dimensional complex inner-product subspace has an orthonormal basis (Every finite-dimensional real or complex inner product space has an orthonormal basis).
Closed bounded subsets of a finite-dimensional Euclidean space are compact (For a nonempty subset of with , compactness, closedness and boundedness, pseudocompactness, and attainment of extrema by every continuous real-valued function are equivalent).
A continuous real-valued function on a compact metric space attains its maximum (A continuous real-valued function on a nonempty compact metric space is bounded and attains a greatest and a least value).
Proof
If , then is Hermitian and , with range equal to the column space of and therefore rank . For unitary , . Thus is unitary-invariant and descends to complex Grassmann by [F1].
For every horizontal , [F2] and [F4] yield the complex Grassmann gradient . This formula uses the real derivative of the Hermitian-matrix energy, as required for a real-valued objective on complex coordinates.
Conversely, let be any rank- orthogonal projector. Choose an orthonormal basis of its -dimensional range by [F7] and collect its vectors as the columns of . Then and , so the parameterization covers exactly the model's projector domain. By [F5], the polar-retracted trial remains a complex orthonormal frame, so its projector remains Hermitian, idempotent, and rank ; rejection leaves the old projector unchanged by [F6].
Fix any finite . The set of pairs with , , and is closed and bounded in a finite-dimensional real coordinate space, hence compact by [F8]. The polar retraction is smooth on it, and [F1]–[F2] make the pullback energy along the horizontal tangent bundle. Its fiber Hessian is continuous on this compact set, so its operator norm has a finite maximum by [F9]. Integrating this Hessian along each fiber segment gives a uniform Lipschitz bound for the pullback gradient. Choose the model operator , which is self-adjoint and uniformly bounded by . Hence all regularity and model hypotheses in [F6] hold, and a finite cap at least the theorem's trial bound suffices.
Depends on
- Real Stiefel and Grassmann optimization conventions
- Tangent spaces and Frobenius projections on Stiefel and Grassmann
- Projected Euclidean gradients are the Stiefel and Grassmann gradients
- Finite-budget Riemannian trust-region method
- The QR and polar maps are first-order Stiefel and Grassmann retractions
- Gram–Schmidt turns every finite independent list into an orthonormal list with the same successive spans
- Complex Stiefel and Grassmann optimization conventions
- Complex Stiefel and Grassmann tangent projections
- Finite-dimensional complex Stiefel and Grassmann manifolds are compact
- Gradient of a unitary-invariant Hermitian projector energy
- Polar retraction on the complex Grassmannian
- The complex Grassmann polar map is a first-order retraction
- Riemannian trust regions reach an epsilon-gradient iterate
- Every finite-dimensional real or complex inner product space has an orthonormal basis
- A continuous real-valued function on a nonempty compact metric space is bounded and attains a greatest and a least value
- For a nonempty subset of $\mathbb{R}^n$ with $n\ge1$, compactness, closedness and boundedness, pseudocompactness, and attainment of extrema by every continuous real-valued function are equivalent
- Finite-basis projector energy model
- The finite projector energy is real and has the stated Frobenius gradient
Used by
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Sources
- P.-A. Absil, R. Mahony, and R. Sepulchre, Optimization Algorithms on Matrix Manifolds, Chapter 3 (2008) (standard reference, not scraped)
- Nicolas Boumal, An Introduction to Optimization on Smooth Manifolds (2023 prepublication) (standard reference, not scraped)
- Nicholas D. S. Manton, Optimization algorithms exploiting unitary constraints, IEEE Transactions on Signal Processing 50 (2002), §§IV and VI (standard reference, not scraped)