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Complex finite-basis PC-VAR optimization on Grassmann

Example

Take the complex finite-basis PC-VAR energy E(P) and Hermitian gradient F(P) 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-r Hermitian projector set, with 1≤r<n. A complex orthonormal frame X∈St⁡C(n,r) represents P=XX∗, and unitary frame changes preserve P. The model-specific Grassmann gradient is grad⁡E([X])=2(I−P)F(P)X.

Start from any X0∈St⁡C(n,r) and set x0=[X0]. Choose 0<η1<η2<1, 0<γdec<1<γinc, 0<θC≤1, Δmax⁡>0, 0<Δ0≤Δmax⁡, and 0<ε≤1; 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 MB=0, the small-radius safeguard also selects the Cauchy step at every positive radius. The polar map preserves the projector's Hermitian, idempotent, rank-r constraints at every trial; rejected trials leave the current projector unchanged. Because the finite-basis energy is C2 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 O(ε−2) 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 C2 energy and Hermitian Frobenius gradient (The finite projector energy is real and has the stated Frobenius gradient), 1≤r<n, and an initial frame X0∈St⁡C(n,r) defining x0=[X0].

[F1]

The model defines E(P)=tr⁡(hP)+12tr⁡(PG(P))+Exc(P) on rank-r Hermitian projectors (Finite-basis projector energy model).

[F2]

The real-valued C2 energy has Hermitian Frobenius gradient F(P) (The finite projector energy is real and has the stated Frobenius gradient).

[F3]

The complex Grassmann tangent is represented by X∗Z=0 and projects by (I−XX∗)G (Complex Stiefel and Grassmann tangent projections).

[F4]

The gradient of a Hermitian projector energy with gradient K(P) is 2(I−XX∗)K(P)X (Gradient of a unitary-invariant Hermitian projector energy).

[F5]

Complex Grassmann is compact, and its polar map is defined on horizontal vectors, maps to orthonormal frames, is smooth, and has frame differential DRXpol(0)[η]=η (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).

[F6]

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).

[F7]

Every finite-dimensional complex inner-product subspace has an orthonormal basis (Every finite-dimensional real or complex inner product space has an orthonormal basis).

[F9]

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

technique · identify the PC-VAR projector domain with the unitary quotient, compute its gradient, and verify trust-region regularity
1.1F1givenalgebra

If X∗X=Ir, then P=XX∗ is Hermitian and P2=X(X∗X)X∗=P, with range equal to the column space of X and therefore rank r. For unitary Q, (XQ)(XQ)∗=XQQ∗X∗=P. Thus E(XX∗) is unitary-invariant and descends to complex Grassmann by [F1].

2.1F2F3F4givenstep 1.1algebra

For every horizontal Z, [F2] and [F4] yield the complex Grassmann gradient 2(I−P)F(P)X. This formula uses the real derivative of the Hermitian-matrix energy, as required for a real-valued objective on complex coordinates.

2.2F5F6F7givenstep 1.1constructalgebra

Conversely, let P be any rank-r orthogonal projector. Choose an orthonormal basis of its r-dimensional range by [F7] and collect its vectors as the columns of X. Then X∗X=Ir and XX∗=P, 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 r; rejection leaves the old projector unchanged by [F6].

3.1F1F2F5F6F8F9givenstep 2.2algebra∎

Fix any finite Δmax⁡>0. The set of pairs (X,η) with X∗X=Ir, X∗η=0, and ∥η∥F≤Δmax⁡ 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 C2 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 Bx=0, which is self-adjoint and uniformly bounded by MB=0. Hence all regularity and model hypotheses in [F6] hold, and a finite cap at least the theorem's trial bound suffices.

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