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Exact invariant covariance and stability threshold for scalar harmonic BAOAB

Statement

Let d=1, M=m>0, V(q)=kq2/2 with k>0, and β,γ,h>0. Put ω2=km,r=h2ω24=h2k4m,a=e−γh. For 0<h<2m/k, the BAOAB chain of BAOAB underdamped Langevin splitting has the unique invariant law (QP)∼N2 ⁣(0,((βk)−100(m/β)(1−r))). Thus the position variance is exactly the canonical Gibbs variance 1/(βk), while the momentum variance has bias −h2k/(4β) relative to the canonical value m/β. The linear transition matrix A in proof step 1.2 has spectral radius ρ(A):=max⁡{∣λ∣:λ is a complex eigenvalue of A} less than one exactly for 0<h<2m/k; at equality its spectral radius is one, and for h>2m/k the chain has no invariant probability law. No conclusion about nonquadratic potentials or general BAOAB superconvergence follows from this harmonic calculation.

Facts & Assumptions

Given: The scalar harmonic model above, AC, the BAOAB algorithm, and h,β,γ,m,k>0.

[F1]

Underdamped Langevin equation and canonical Gibbs density: the harmonic force is −kq, the momentum is p=mv, and the canonical density is proportional to e−βkq2/2e−βp2/(2m). The density itself does not state its variances; the local calculation in proof step 1.1 derives them.

[F2]

BAOAB underdamped Langevin splitting: one step is the ordered B/2, A/2, O, A/2, B/2 sequence, with the exact OU momentum update.

[F3]

Exact Ornstein–Uhlenbeck momentum transition and covariance: the O noise is centered Gaussian and has variance β−1m(1−a2) in the scalar momentum coordinate.

[L1]

Invariant Gaussian law and uniqueness for a stable autoregression: if a linear Gaussian recursion has exponentially decaying matrix powers, it has a unique invariant Gaussian whose covariance is the convergent discrete Lyapunov series.

[F4]

On Borel subsets of R^{m+n}, the product lambda_m times lambda_n agrees with lambda_{m+n} and Tonelli's theorem for nonnegative measurable functions on a sigma-finite product: Lebesgue measure in (q,p) is the product of the q and p Lebesgue measures on Borel sets, and Tonelli factors the nonnegative Gibbs density.

[F5]

Gaussian integral for a positive-definite quadratic form: for c>0, ∫Re−cx2/2dx=2π/c.

[F6]
[F7]

Dominated convergence: an integrable majorant permits passage of a pointwise limit through an integral.

[A1]

The Axiom of Choice: AC is inherited through [F1]–[L1] and [F4]–[F7]; the two-dimensional algebra below uses no further choice.

Proof

Given: The hypotheses in the statement.

1.1F1F4F5F6givenalgebra

The canonical density factorizes over q and p. By [F4] its normalizer is the product of the two one-dimensional Gaussian integrals, and [F5] gives Zq=2π/(βk) and Zp=2πm/β. The normalized factors are centered. For c>0, [F6] on [−R,R] gives ∫−RRx2e−cx2/2dx=1c(∫−RRe−cx2/2dx−2Re−cR2/2). Letting R→∞ and using Re−cR2/2→0 gives ∫Rx2e−cx2/2dx=c−1∫Re−cx2/2dx; oddness gives zero mean. Therefore the canonical variances are 1/(βk) and m/β, with zero cross-covariance. These are the canonical values used below.

1.2F1F2F3givenalgebra

Set v=p/m, s=h/2, and σ2=β−1(1−a2)/m. Applying [F2] in sequence and using F(q)=−kq gives [F1, F2, F3, given, algebra] q′=(1−r(1+a))q+s(1+a)v+sσξ, v′=−sω2(1+a)(1−r)q+(a−r(1+a))v+(1−r)σξ, where ξ∼N(0,1). Thus z′=(q′,v′)T=Az+gξ, with A=(1−r(1+a)s(1+a)−sω2(1+a)(1−r)a−r(1+a)),g=σ(s1−r).

2.1F1step 1.2algebra

Direct expansion gives det⁡A=a and tr⁡A=(1+a)(1−2r). The characteristic polynomial is λ2−(1+a)(1−2r)λ+a. Since 0<a<1, for 0<r<1 its values at 1 and −1 satisfy [F1, step 1.2, algebra] 1−tr⁡A+det⁡A=2r(1+a)>0,1+tr⁡A+det⁡A=2(1+a)(1−r)>0. If its roots are nonreal, they are conjugate with modulus a<1. If they are real, their product a>0 makes them have the same sign. For two positive roots, the first displayed product is positive and their product is below one, so neither can be at least one. For two negative roots, the second displayed product is positive and their product is below one, so neither can be at most −1. Hence both roots have modulus less than one. At r=1, the polynomial has root −1. At r>1, its value at −1 is negative while it tends to positive infinity as λ→−∞, so it has a root λu<−1; its other root is a/λu and has modulus less than one. Therefore ρ(A)<1 exactly when 0<r<1.

3.1F1F3L1step 1.2step 2.1algebra

For 0<r<1, the characteristic roots have modulus less than one by step 2.1. If they differ, Cayley–Hamilton writes An as a linear combination of their nth powers. If they coincide at λ, Cayley–Hamilton gives (A−λI)2=0, so An=λnI+nλn−1(A−λI); for ∣λ∣<1 this is bounded by Cθn for any fixed ∣λ∣<θ<1. Thus the power-decay hypothesis of [L1] holds. Its discrete Lyapunov covariance in (q,v) coordinates is [F1, F3, L1, step 1.2, step 2.1, algebra] P=1βm(ω−2001−r). Indeed, substituting A,g from step 1.2 gives APAT+ggT=P: the off-diagonal identity reduces to s(1−r)[(1+a)(a−1)+(1−a2)]=0; the first diagonal identity reduces, after multiplication by βmω2, to [1−r(1+a)]2+r(1+a)[2−r(1+a)]=1; and the second diagonal identity, after division by 1−r and multiplication by βm, reduces to [a−r(1+a)]2+r(1+a)2(1−r)+(1−a2)(1−r)=1. Both displayed scalar identities follow by expansion and r=s2ω2. Thus [L1] gives the unique invariant Gaussian with this covariance. Transforming back by p=mv gives Var⁡(Q)=1/(βk), Var⁡(P)=m(1−r)/β, and zero covariance.

4.1A1F1F2L1F7step 1.2step 2.1algebra∎

For r>1, step 2.1 gives a real left eigenvector ℓ for λu<−1. The innovation vector excites that mode: direct multiplication gives det⁡[g,Ag]=−2σ2s(1−r)≠0, so ℓTg≠0 (otherwise g would lie in the other right eigenspace and g,Ag would be dependent). If an invariant probability existed, its projection X=ℓTz would satisfy X′=λuX+ζ with independent nondegenerate centered normal ζ=ℓTgξ. Its characteristic function would obey φ(t)=φ(λut)e−Var⁡(ζ)t2/2. Iterating and using ∣φ∣≤1 forces φ(t)=0 for every t≠0. For any probability law of a finite real random variable X, [F7] and dominated convergence applied to eitX→1 with majorant 1 give φ(t)→1 as t→0, contradicting this forced vanishing. Hence no invariant probability exists for r>1. Since r=h2k/(4m), the threshold is h=2m/k. The boundary r=1 has an eigenvalue −1, so [L1] does not give a unique invariant law there. This proves the stated stable, boundary, and unstable cases without making any nonharmonic invariant-law claim.

Remarks

The kinetic bias is a discrete-step bias, not Monte Carlo sampling error. This theorem is only the exact linear harmonic calculation; it does not prove a general BAOAB invariant-bias rate.

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