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Moment-weighted local defect bounds for BAOAB

Statement

Let F=−∇V:Rd→Rd be globally Lipschitz, have linear growth ∣F(q)∣≤C(1+∣q∣), and have bounded first and second derivatives. Fix the model data in Underdamped Langevin equation and canonical Gibbs density, a finite starting state Zt=(q,p), and 0<h≤1. Couple the exact SDE and one BAOAB step by the same Brownian increment, taking the BAOAB OU noise to be the standardized exact OU integral from Exact Ornstein–Uhlenbeck momentum transition and covariance. Put b(q,p)=(M−1p,F(q)−γp) and G=(0,S)T with S=2γβ−1M1/2. There are remainders RB,RE such that Zt+hB=Zt+hb(Zt)+G(Wt+h−Wt)+RB,Zt+h=Zt+hb(Zt)+G(Wt+h−Wt)+RE, and, conditionally on the starting sigma algebra, ∣E[RB∣Ft]∣+∣E[RE∣Ft]∣≤Ch2(1+∣Zt∣),E[∣RB∣2+∣RE∣2∣Ft]≤Ch3(1+∣Zt∣2). For fixed Brownian noise in the step, the BAOAB residual also satisfies ∣RB(z)−RB(z~)∣≤Ch∣z−z~∣ for all starting states z,z~. Constants depend on the model parameters and force bounds, not on the starting state or h.

Facts & Assumptions

Given: The model and BAOAB definitions, a finite starting state measurable at time t, 0<h≤1, and a Brownian motion relative to the filtration.

[F1]

Underdamped Langevin equation and canonical Gibbs density and Itô SDE data and strong solution: b(q,p)=(M−1p,F(q)−γp), the diffusion matrix is the constant G, and the solution has the usual adapted It^o integral representation.

[F2]

BAOAB underdamped Langevin splitting: the B/A/O/A/B step consists of two force kicks, two linear drifts, and the exact OU update.

[F3]

Exact Ornstein–Uhlenbeck momentum transition and covariance: with a=e−γh, the OU noise is η=∫0he−γ(h−s)S dWt+s, independent of Ft, and has second moment O(h).

[F4]

Deterministic Ito integrals are Gaussian: deterministic It^o integrals are centered Gaussian with covariance equal to the integral of the product of their integrands; in particular η−SΔW=∫0h(e−γ(h−s)−1)S dWt+s has mean zero and second moment at most Ch3.

[F5]

Global strong well-posedness for Lipschitz Itô SDEs: for a square-integrable initial state measurable at the starting time and independent of future Brownian increments, globally Lipschitz, linearly growing coefficients give a unique global strong solution and finite second moments on finite intervals.

[F6]

Multidimensional Ito formula for Brownian-driven processes: It^o's formula applies to linear momentum coordinate functions; the position path is continuously differentiable with dQr=M−1Pr dr, so the ordinary chain rule applies to F(Qr) when F∈C1.

[A1]

The Axiom of Choice: AC is inherited through [F1]–[F6]; the estimates use no new selection.

Proof

Given: The assumptions above.

1.1A1F1F5givenalgebra

First suppose E∣Zt∣2<∞. Shift time to t and use Wt+u−Wt with filtration Ft+u. Brownian motion relative to this filtration has future increments independent of Ft, so the initial state has the independence required in [F5]. The drift b is globally Lipschitz with linear growth and G is constant; [F5] therefore supplies the exact solution and finite second moments used in the following estimates. We first establish the estimates under this extra integrability condition, then remove it.

1.2F1F2F3F4givenalgebra

Set s=h/2, a=e−γh, ΔW=Wt+h−Wt, and η=∫0he−γ(h−r)S dWt+r. Writing the BAOAB stages from [F2] gives [F1, F2, F3, F4, given, algebra] q′=q+s(1+a)M−1p+s2(1+a)M−1F(q)+sM−1η,p′=ap+asF(q)+η+sF(q′). Subtracting z+hb(z)+GΔW yields RqB=s(a−1)M−1p+s2(1+a)M−1F(q)+sM−1η, RpB=(a−1+γh)p+s((a−1)F(q)+F(q′)−F(q))+η−SΔW. Since ∣a−1∣≤Ch and ∣a−1+γh∣≤Ch2, the deterministic terms have size at most Ch2(1+∣z∣). The displayed formula and linear growth give E[∣q′−q∣∣Ft]≤Ch(1+∣z∣) and E[∣q′−q∣2∣Ft]≤Ch2(1+∣z∣2). Lipschitz continuity of F and [F4] therefore give ∣E[RB∣Ft]∣≤Ch2(1+∣z∣) and E[∣RB∣2∣Ft]≤Ch3(1+∣z∣2).

2.1F1F2step 1.2algebra

For two starting states driven by the same η, subtract the expression for q′ in step 1.2. The result and the Lipschitz bound on F give ∣q′(z)−q′(z~)∣≤C∣z−z~∣. Subtracting the two RqB formulas then gives ∣RqB(z)−RqB(z~)∣≤Ch2∣z−z~∣. The RpB formula gives the same bound for its linear and (a−1)F terms; its last force difference is bounded by sL(∣q′(z)−q′(z~)∣+∣q−q~∣)≤Ch∣z−z~∣. Combining components proves ∣RB(z)−RB(z~)∣≤Ch∣z−z~∣.

2.2A1F1F4F5F6step 1.2

With b,G from step 1.2, the exact residual is RE=∫tt+h(b(Zr)−b(Zt))dr. For 0≤u≤h, the integral equation, linear growth of b, Cauchy–Schwarz in time, and [F4] give, with m(u)=E[1+∣Zt+u∣2∣Ft], [A1, F1, F4, F5, F6, step 1.2] m(u)≤C(1+∣Zt∣2)+C∫0um(v)dv. Set M(u)=C(1+∣Zt∣2)+C∫0um(v)dv with the constant enlarged so m≤M. Then M′(u)=Cm(u)≤CM(u) almost everywhere, so (e−CuM(u))′≤0 and m(u)≤C(1+∣Zt∣2) for u≤1. Substitution in the integral equation gives E[∣Zt+u−Zt∣2∣Ft]≤Cu(1+∣Zt∣2), and Cauchy–Schwarz in time gives E[∣RE∣2∣Ft]≤Ch3(1+∣Zt∣2). For its mean, the existence of the second derivative makes DF continuous, so F∈C1. The ordinary chain rule along Q and the linear momentum equation [F6] give db(Zr)=a(Zr)dr+G^ dWr, where a(q,p)=(M−1(F(q)−γp),DF(q)M−1p−γ(F(q)−γp)) and G^=(M−1S,−γS)T. Bounded DF and linear growth of F give ∣a(z)∣≤C(1+∣z∣). The constant-diffusion integral has conditional mean zero, so the preceding moment bound yields ∣E[b(Zt+u)−b(Zt)∣Ft]∣≤Cu(1+∣Zt∣); integration yields ∣E[RE∣Ft]∣≤Ch2(1+∣Zt∣).

3.1A1F1F2F5step 1.1step 1.2step 2.1step 2.2algebra∎

To remove the temporary L2 assumption, put Dn={∣Zt∣≤n}∈Ft and Zt(n)=1DnZt. Apply [F5] to each bounded start with the same Brownian driver, obtaining Z(n). On Dn, for m≥n the two initial values agree and the constant diffusion cancels from their integral equations. Thus ∣Zt+u(n)−Zt+u(m)∣≤L∫0u∣Zt+v(n)−Zt+v(m)∣dv; the integrating-factor argument of step 2.2 with zero initial bound gives equality throughout the interval. Intersect the countably many full events and paste the paths on Dn∖Dn−1, with D0=∅. These starting-time measurable events cover almost surely, so the pasted process is adapted and continuous and satisfies the additive-noise integral equation. The same difference argument proves uniqueness. The BAOAB outputs and both residuals likewise agree on Dn with their truncated-start versions. Multiplying their conditional estimates from steps 1.2 and 2.2 by 1Dn therefore gives the stated bounds on Dn with the original Zt and the same constants; let n→∞. For a merely finite random start, a signed conditional mean here denotes the consistent pasting of E[1DnR∣Ft] on Dn; each truncated residual is integrable by the bounds already proved. Conditional second moments are the corresponding nonnegative conditional expectations and are finite almost surely by the displayed bounds. No unconditional moment is asserted for a start outside L2. Step 2.1 gives the pathwise Lipschitz estimate for all finite starting states. Time homogeneity makes all constants uniform in t.

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