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Exact invariant covariance and stability threshold for scalar harmonic BAOAB
Statement
Let , , with , and . Put For , the BAOAB chain of BAOAB underdamped Langevin splitting has the unique invariant law Thus the position variance is exactly the canonical Gibbs variance , while the momentum variance has bias relative to the canonical value . The linear transition matrix in proof step 1.2 has spectral radius less than one exactly for ; at equality its spectral radius is one, and for 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 .
Underdamped Langevin equation and canonical Gibbs density: the harmonic force is , the momentum is , and the canonical density is proportional to . The density itself does not state its variances; the local calculation in proof step 1.1 derives them.
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.
Exact Ornstein–Uhlenbeck momentum transition and covariance: the O noise is centered Gaussian and has variance in the scalar momentum coordinate.
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.
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 is the product of the and Lebesgue measures on Borel sets, and Tonelli factors the nonnegative Gibbs density.
If are differentiable on with integrable, then : the compact-interval integration-by-parts formula applies to the smooth Gaussian factors used in proof step 1.1.
Dominated convergence: an integrable majorant permits passage of a pointwise limit through an integral.
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.
The canonical density factorizes over and . By [F4] its normalizer is the product of the two one-dimensional Gaussian integrals, and [F5] gives and . The normalized factors are centered. For , [F6] on gives Letting and using gives ; oddness gives zero mean. Therefore the canonical variances are and , with zero cross-covariance. These are the canonical values used below.
Set , , and . Applying [F2] in sequence and using gives [F1, F2, F3, given, algebra] where . Thus , with
Direct expansion gives and . The characteristic polynomial is . Since , for its values at and satisfy [F1, step 1.2, algebra] If its roots are nonreal, they are conjugate with modulus . If they are real, their product 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 . Hence both roots have modulus less than one. At , the polynomial has root . At , its value at is negative while it tends to positive infinity as , so it has a root ; its other root is and has modulus less than one. Therefore exactly when .
For , the characteristic roots have modulus less than one by step 2.1. If they differ, Cayley–Hamilton writes as a linear combination of their th powers. If they coincide at , Cayley–Hamilton gives , so ; for this is bounded by for any fixed . Thus the power-decay hypothesis of [L1] holds. Its discrete Lyapunov covariance in coordinates is [F1, F3, L1, step 1.2, step 2.1, algebra] Indeed, substituting from step 1.2 gives : the off-diagonal identity reduces to ; the first diagonal identity reduces, after multiplication by , to and the second diagonal identity, after division by and multiplication by , reduces to Both displayed scalar identities follow by expansion and . Thus [L1] gives the unique invariant Gaussian with this covariance. Transforming back by gives , , and zero covariance.
For , step 2.1 gives a real left eigenvector for . The innovation vector excites that mode: direct multiplication gives , so (otherwise would lie in the other right eigenspace and would be dependent). If an invariant probability existed, its projection would satisfy with independent nondegenerate centered normal . Its characteristic function would obey . Iterating and using forces for every . For any probability law of a finite real random variable , [F7] and dominated convergence applied to with majorant give as , contradicting this forced vanishing. Hence no invariant probability exists for . Since , the threshold is . The boundary has an eigenvalue , 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.
Depends on
- Underdamped Langevin equation and canonical Gibbs density
- On Borel subsets of R^{m+n}, the product lambda_m times lambda_n agrees with lambda_{m+n}
- Tonelli's theorem for nonnegative measurable functions on a sigma-finite product
- Gaussian integral for a positive-definite quadratic form
- If $u,v$ are differentiable on $[a,b]$ with $u',v'$ integrable, then $\int_a^b u v' = u(b)v(b)-u(a)v(a) - \int_a^b u'v$
- Dominated convergence
- The Axiom of Choice
- BAOAB underdamped Langevin splitting
- Exact Ornstein–Uhlenbeck momentum transition and covariance
- Invariant Gaussian law and uniqueness for a stable autoregression
Used by
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Sources
- Benedict Leimkuhler and Charles Matthews, Rational Construction of Stochastic Numerical Methods for Molecular Sampling, §2 and Appendix (standard reference, not scraped)
- Jean-Noël Roux, Stéphane Rodts, and Gabriel Stoltz, Introduction à la physique statistique et à la physique quantique, §5.2.2 (standard reference, not scraped)
- Adam Telatovich and Xiantao Li, Strong Convergence Analysis for Numerical Methods for the Langevin Dynamics Model, §3.2 (standard reference, not scraped)