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Langevin splittings and invariant measure error
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2 · Summary
Summary
The page defines underdamped Langevin dynamics and the exact BAOAB B/2–A/2–O–A/2–B/2 update, proves the OU momentum covariance and Gibbs stationarity under explicit smoothness, normalizability, decay, and finite-second-moment hypotheses, and establishes finite-time strong order one and weak order two under globally controlled derivatives and finite moments. For the scalar harmonic potential it derives the full discrete invariant covariance and the exact threshold , including the momentum bias and the absence of an invariant probability above that threshold. This harmonic calculation does not establish a general nonquadratic BAOAB invariant-bias rate; long-time bias, burn-in, correlation, and Monte Carlo sampling error remain distinct quantities.
3 · Logical flowchart
4 · Definitions, theorems and proofs
Underdamped Langevin equation and canonical Gibbs density
Definition
Assume the Axiom of Choice. Let be finite, let be symmetric positive definite (that is, for every nonzero ), and let . Then is invertible, and denotes its unique symmetric positive square root. Let be standard -dimensional Brownian motion relative to a complete usual filtration, and let be differentiable. The underdamped Langevin equation is the It^o SDE on phase space Its Hamiltonian is . If is finite and positive, the canonical Gibbs probability is the probability measure with density with respect to -dimensional Lebesgue measure. This definition alone asserts no stationarity or ergodicity.
For the finite-time order results below, denotes the th derivative as a multilinear map. The notation means that a function and each of its derivatives through order are continuous and bounded. The notation means that a function and each of its derivatives through order are continuous and bounded by for some finite constants that may depend on the derivative. These growth conventions are used only where stated.
Remarks
The noise covariance is , so the Maxwell momentum covariance in the canonical density is . The friction and covariance convention is fixed by the displayed equation. is inverse temperature and is the scalar friction rate.
BAOAB underdamped Langevin splitting
Definition
Use the equation and conventions of Underdamped Langevin equation and canonical Gibbs density. Given a valid state , a step , and a fresh independent vector , put and execute exactly these five substeps in order:
- B half kick: .
- A half drift: .
- O full thermostat: .
- A half drift: .
- B half kick: .
The output is . If any required gradient is undefined or any input violates , , , or positive definiteness of , return failure without an updated state. For a differentiable and finite valid state, both gradient calls are defined; reusing the stored value as the next step's first force means one new force evaluation per subsequent step. The random-vector cost is one fresh -dimensional standard normal per step.
Remarks
The O step is the exact momentum Ornstein–Uhlenbeck transition proved in Exact Ornstein–Uhlenbeck momentum transition and covariance. When each is independent of the current state and all earlier draws, the conditional law of the output given the current state depends only on that state; this is the Markov transition defined by the algorithm. Its procedure definition makes no claim of general invariant-law existence, uniqueness, or bias order.
A probability is invariant for this transition when one update from a state with law , using an independent fresh normal vector, again has law . For such an invariant probability and target Gibbs probability , invariant-distribution bias means the difference between expectations under and for a specified observable. Burn-in error is the difference between the law at a finite simulation time and . Correlation error is the effect of dependence among successive outputs on the variance of a sample average, and sampling error is the random deviation of that sample average from its expectation under the simulation law. These are separate quantities: the present method gives no general bound for any of them. The Gaussian draws are mathematical exact-normal inputs. Finite-bit random-number generation error means the discrepancy between the implemented finite-precision draw law and the exact normal law specified here; it is a separate implementation error and is not covered by this algorithm.
Exact Ornstein–Uhlenbeck momentum transition and covariance
Statement
For the O subproblem over a step , with measurable at the start of the step and Brownian increments independent of the starting sigma algebra, where is independent of the starting sigma algebra. In particular, conditionally on , the transition is Gaussian with mean and covariance .
Facts & Assumptions
Given: The model data in Underdamped Langevin equation and canonical Gibbs density, a deterministic step , and the O subproblem.
Underdamped Langevin equation and canonical Gibbs density: is symmetric positive definite and the O subproblem has friction and noise covariance .
Deterministic Ito integrals are Gaussian: a finite vector of deterministic It^o integrals against Brownian increments is jointly centered Gaussian, with covariance entries given by the integrals of products of their deterministic integrands; future increments are independent of the starting sigma algebra.
Multidimensional Ito formula for Brownian-driven processes: the It^o product rule applies to a continuously differentiable deterministic scalar factor times a Brownian It^o process.
A non-negative operator has a unique non-negative square root: has a unique symmetric positive square root.
The Axiom of Choice: AC is inherited from the deterministic It^o integral and Gaussian-law interfaces [F2]; no further choice is used.
Proof
Given: The assumptions above.
Put . Multiplying the O equation by the deterministic integrating factor and applying [F3] componentwise gives . Integrating from to and multiplying by yields [F1, F2, F3, A1, given, algebra] The integrand is deterministic and square-integrable. By [F2] the integral is centered Gaussian, independent of the starting sigma algebra, with covariance
By [F4], the displayed covariance has square root . A centered Gaussian vector with this covariance has the same law as that matrix times ; [F2] gives independence from the starting sigma algebra. This proves the exact transition and conditional moments.
Invariant Gaussian law and uniqueness for a stable autoregression
Statement
Assume AC. Let and , with finite . Suppose there are and such that for every integer . A probability law is invariant for this recursion if, whenever is independent of a fresh , the updated state also has law . Consider the Markov chain where each is independent of the current state and of the earlier innovations. Then the chain has a unique invariant probability law. It is , where the convergent positive-semidefinite series satisfies . This is the unique finite matrix solution of that discrete Lyapunov equation.
Facts & Assumptions
Given: AC, matrices with the power bound above, and the stated Gaussian autoregression.
Multivariate normal law, including singular covariance and Characteristic function of a multivariate normal law: for every positive-semidefinite covariance , exists and has characteristic function , including singular .
Characteristic functions under affine maps and independent sums: affine images transform characteristic functions by the corresponding linear map, and the characteristic functions of finite sums of independent vectors multiply coordinatewise through their scalar projections.
Independent random elements and For sigma-finite factors, the product measure exists, has the rectangle formula, is sigma-finite, and is unique: finite product probability spaces exist and their coordinate random elements are independent.
Characteristic function of a multivariate normal law: any Borel probability law with characteristic function equals , including singular .
Dominated convergence: pointwise convergence dominated by one integrable function permits passage to the limit in the integral.
The Axiom of Choice: AC is inherited through [F1]–[F5]; no choice is used in the convergent series or finite-dimensional characteristic-function iteration.
Proof
Given: The assumptions above.
The power bound gives . The geometric series therefore converges entrywise and in matrix norm. Each summand is symmetric positive semidefinite because , so is symmetric positive semidefinite. Shifting the summation index gives .
Let and be independent; [F3] supplies their finite product probability space. By [F1]–[F2], has characteristic function . The covariance identity in step 1.1 and [F4] show that has the same law as . Thus is invariant.
Let be any invariant probability law and let . Invariance and independence of a fresh innovation imply [A1, F1, F2, F3, F4, F5, given, step 1.1, step 2.1, algebra] Iterating times gives The power bound gives , so the dominated convergence theorem [F5] in the integral defining gives . Step 1.1 makes the matrix sum converge to , whence , the characteristic function of the invariant Gaussian from step 2.1. By [F4], . If is another finite matrix solution of the Lyapunov equation, satisfies , hence by the power bound; therefore . This proves uniqueness of the invariant law and covariance solution.
The canonical Gibbs measure is stationary for underdamped Langevin dynamics
Statement
Assume the data of Underdamped Langevin equation and canonical Gibbs density. Suppose , and are globally bounded, and Also assume , so the initial Gibbs state has a finite second moment as required by the strong-solution interface. Then the underdamped Langevin SDE has a unique global strong solution, and its normalized canonical Gibbs probability is invariant: if is -measurable and independent of , then for every . This stationarity claim does not assert uniqueness of the invariant law, ergodicity, or any BAOAB invariant-bias estimate.
Facts & Assumptions
Given: AC, the model conventions in Underdamped Langevin equation and canonical Gibbs density, the regularity and integrability hypotheses above, and the underdamped Langevin SDE.
Global strong well-posedness for Lipschitz Itô SDEs: globally Lipschitz coefficients with linear growth on a complete usual Brownian filtration give a unique global strong solution with finite second moments on every finite time interval.
Multidimensional Ito formula for Brownian-driven processes: for a test function of a Brownian It^o process, the drift term is the generator and the stochastic term is an It^o integral.
Uniqueness of a law from its characteristic function and Cramer wold device: scalar characteristic functions determine scalar Borel laws, and all one-dimensional projection laws determine a finite-dimensional Borel probability law.
Dominated convergence: pointwise convergence under an integrable majorant permits passage to the limit in the integral.
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: under , the -dimensional Lebesgue integral of a nonnegative Borel function is its product-measure integral and Tonelli factors nonnegative product integrands.
Gaussian integral for a positive-definite quadratic form: for symmetric positive-definite , .
If are differentiable on with integrable, then : integration by parts holds for continuously differentiable functions on each compact coordinate interval; with [F5], it applies coordinatewise to the compactly supported cutoff integrals below.
The Axiom of Choice: AC is inherited through [F1]–[F7]; all local cutoff limits use the fixed radii .
Proof
Given: The assumptions above.
Write and . The bounded Hessian makes globally Lipschitz with linear growth. By [F5], the phase-space Lebesgue measure in the definition of is on Borel sets, and Tonelli applied to the nonnegative Borel Gibbs factor gives Applying [F6] with yields so is finite and positive. To verify the momentum second moment, let be the smallest eigenvalue of . Then . The function is bounded on , so for a finite , The right side has finite integral by [F6] with . Tonelli now gives , while the stated -moment assumption gives . Thus the Gibbs initial state is square-integrable. With the -measurability and future-increment independence in the Statement, [F1] gives a unique global strong solution. Since the coefficients are time-independent, the law of the state after duration depends only on the starting state and elapsed time; write its transition operator as . For or , the solution map is twice differentiable in its initial state: its first derivative solves , , hence ; its second derivative solves the corresponding variation equation with forcing and is bounded on every finite interval because is bounded. Difference quotients in the integral equation and these bounds justify differentiating under expectation, so and its first two spatial derivatives are bounded and continuous.
Uniqueness of the strong solution and independence of future Brownian increments give . Apply [F2] to over a short interval : as , where [A1, F1, F2, F4, given, step 1.1] Continuity of and the finite second-moment bound in [F1] give this limit. Hence ; the right side is integrable against because the derivatives of are bounded, has Gaussian tails, and the stated integrability controls .
For the generator in step 2.1, the Gibbs density has derivatives and . Its formal adjoint is [given, step 2.1, algebra] The -transport term equals and the force part of the -divergence equals , so they cancel. The friction part is . Direct differentiation gives , so diffusion cancels friction and .
Define for and for , then . This smooth function equals one for , zero for , and has bounded first and second derivatives; every right derivative of tends to zero at the origin. The product cutoffs are smooth because each factor is constant near its origin; they equal one when , vanish when either norm is at least , and satisfy , . For , multiply the divergence terms by and integrate by parts coordinatewise using [F7]; product-measure integration is justified by [F5]. The -cutoff boundary term is bounded by times the Gibbs density; the -cutoff terms are bounded by times that density, with second-derivative cutoff terms bounded by . These bounds are integrable by Gaussian tails and the hypotheses on and . Dominated convergence and step 3.1 therefore give . By step 2.1, has derivative zero and is constant.
Apply step 4.1 to and for arbitrary . The resulting scalar characteristic functions of projections of and agree; [F3] and the Cramér–Wold device identify the phase-space laws. Thus for every . AC is inherited through [A1].
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.
Moment-weighted local defect bounds for BAOAB
Statement
Let be globally Lipschitz, have linear growth , and have bounded first and second derivatives. Fix the model data in Underdamped Langevin equation and canonical Gibbs density, a finite starting state , and . 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 and with . There are remainders such that and, conditionally on the starting sigma algebra, For fixed Brownian noise in the step, the BAOAB residual also satisfies for all starting states . Constants depend on the model parameters and force bounds, not on the starting state or .
Facts & Assumptions
Given: The model and BAOAB definitions, a finite starting state measurable at time , , and a Brownian motion relative to the filtration.
Underdamped Langevin equation and canonical Gibbs density and Itô SDE data and strong solution: , the diffusion matrix is the constant , and the solution has the usual adapted It^o integral representation.
BAOAB underdamped Langevin splitting: the B/A/O/A/B step consists of two force kicks, two linear drifts, and the exact OU update.
Exact Ornstein–Uhlenbeck momentum transition and covariance: with , the OU noise is , independent of , and has second moment .
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 has mean zero and second moment at most .
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.
Multidimensional Ito formula for Brownian-driven processes: It^o's formula applies to linear momentum coordinate functions; the position path is continuously differentiable with , so the ordinary chain rule applies to when .
The Axiom of Choice: AC is inherited through [F1]–[F6]; the estimates use no new selection.
Proof
Given: The assumptions above.
First suppose . Shift time to and use with filtration . Brownian motion relative to this filtration has future increments independent of , so the initial state has the independence required in [F5]. The drift is globally Lipschitz with linear growth and 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.
Set , , , and . Writing the BAOAB stages from [F2] gives [F1, F2, F3, F4, given, algebra] Subtracting yields Since and , the deterministic terms have size at most . The displayed formula and linear growth give and . Lipschitz continuity of and [F4] therefore give and .
For two starting states driven by the same , subtract the expression for in step 1.2. The result and the Lipschitz bound on give . Subtracting the two formulas then gives . The formula gives the same bound for its linear and terms; its last force difference is bounded by . Combining components proves .
With from step 1.2, the exact residual is . For , the integral equation, linear growth of , Cauchy–Schwarz in time, and [F4] give, with , [A1, F1, F4, F5, F6, step 1.2] Set with the constant enlarged so . Then almost everywhere, so and for . Substitution in the integral equation gives , and Cauchy–Schwarz in time gives . For its mean, the existence of the second derivative makes continuous, so . The ordinary chain rule along and the linear momentum equation [F6] give , where and . Bounded and linear growth of give . The constant-diffusion integral has conditional mean zero, so the preceding moment bound yields ; integration yields .
To remove the temporary assumption, put and . Apply [F5] to each bounded start with the same Brownian driver, obtaining . On , for the two initial values agree and the constant diffusion cancels from their integral equations. Thus ; 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 , with . 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 with their truncated-start versions. Multiplying their conditional estimates from steps 1.2 and 2.2 by therefore gives the stated bounds on with the original and the same constants; let . For a merely finite random start, a signed conditional mean here denotes the consistent pasting of on ; 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 . Step 2.1 gives the pathwise Lipschitz estimate for all finite starting states. Time homogeneity makes all constants uniform in .
Finite-time strong order one of BAOAB
Statement
Assume the force and model hypotheses of Moment-weighted local defect bounds for BAOAB. Let , , , and let be a common -measurable -valued initial state with , independent of . Initialize both BAOAB and the exact underdamped Langevin solution at this same . Couple each BAOAB OU draw to the same Brownian path as the exact solution by taking the standardized exact OU integral on that grid interval. If is the BAOAB state and the exact state at , then a constant independent of satisfies Thus the grid-point root-mean-square strong error is on the fixed finite interval. No invariant-law or long-time error rate is asserted.
Facts & Assumptions
Given: The SDE and force assumptions in Moment-weighted local defect bounds for BAOAB, a common -measurable initial state independent of , initialization of both processes at this state, a fixed horizon , , and the prescribed Brownian coupling.
Global strong well-posedness for Lipschitz Itô SDEs: the exact solution exists globally and has a finite second moment uniformly on under the stated globally Lipschitz, linear-growth drift.
Moment-weighted local defect bounds for BAOAB: the exact and BAOAB one-step residuals have conditional mean and conditional second moment ; for the same Brownian noise, the BAOAB residual is -Lipschitz in the starting state.
The Axiom of Choice: AC is inherited through the SDE and It^o interfaces in [F1] and [L1]; the error recurrence uses no further choice.
Proof
Given: The assumptions above.
The exact solution has by [F1]. Each B or A half-step changes the state by a quantity bounded by , because has linear growth and is fixed. For the O step, with , , and by [L1], so . Expanding the squares of the finitely many B/A/O stage updates and using shows . Iterating this scalar inequality for yields .
Write . Apply [L1] at the common state and at the two actual states, and subtract the two one-step expansions. The result is [F1, L1, given, algebra] where and . Let and . The residual Lipschitz bound in [L1] gives and . Put and . Conditional Jensen and [L1], together with the exact-state moment bound from [F1], give and . Both and have conditional mean zero. Hence, with , the error recurrence is , where by global Lipschitz continuity of and the bound on .
Since is -measurable, its cross expectation with the centered sum is zero. Young's inequality and the bounds in step 1.2 give [F1, L1, A1, step 1.2, algebra] Therefore . Starting from and iterating gives for each , because . Taking the maximum over the finitely many grid indices proves the statement. AC enters only through [A1].
Symmetric BAOAB one-step weak expansion
Statement
Assume the underdamped model in Underdamped Langevin equation and canonical Gibbs density, with , of linear growth, and globally bounded for . Let as defined in that item, and let be the one-step BAOAB transition operator and the exact SDE transition operator. For there are such that The exponent may depend on the polynomial-growth bounds for and its derivatives. If , one may take ; the constant is uniform over test families with a common bound on all derivatives of orders zero through six. This is a finite-time local weak estimate; it is not an invariant-measure bias statement.
Facts & Assumptions
Given: AC, the smoothness and growth conditions in the statement, , and the BAOAB and exact SDE transition operators.
Underdamped Langevin equation and canonical Gibbs density and Multidimensional Ito formula for Brownian-driven processes: writing and , the SDE has drift and diffusion matrix . It^o's formula therefore gives its generator Define , , and . The deterministic A and B subflows have these first-order generators by the chain rule; the O subflow has generator O by It^o's formula applied to the OU equation. Thus under the displayed model convention.
BAOAB underdamped Langevin splitting and Exact Ornstein–Uhlenbeck momentum transition and covariance: for and a test function , define the exact subflow transition operators by The A and B formulas are their deterministic subflow maps, and the O formula is the exact OU transition. Also write for the exact SDE transition. Operator products are in state-update order: the leftmost transition is applied first. Hence the BAOAB one-step operator is the palindromic composition .
Multidimensional Ito formula for Brownian-driven processes: It^o's formula holds for spatial test functions of the Brownian It^o process, with localized stochastic integrals; expectation and repeated integral identities require the moment bounds established below.
Global strong well-posedness for Lipschitz Itô SDEs: the globally Lipschitz, linearly growing drift gives a global strong solution with a finite second path moment; higher polynomial moments from deterministic starting states are proved below.
Fatou's lemma: the integral of a nonnegative pointwise limit is at most the limit inferior of the integrals.
The Axiom of Choice: AC is inherited through [F3]–[F5]; no further choice enters the operator expansion.
Proof
Given: The assumptions above.
Choose an integer and such that for , and put . For a bounded family choose and a common . The explicit A and B maps are and , where . They have linear growth and uniformly bounded spatial derivatives of orders one through six for , because is bounded for . The O map is affine with centered Gaussian noise of uniformly bounded moments of every fixed order by [F2]. Differentiating these explicit maps and taking Gaussian expectations therefore shows that each , , preserves bounds through any stated order , uniformly for . Each generator maps such bounds through order to bounds through order with weight : its drift coefficients grow at most linearly, their positive-order derivatives are bounded, and its second-order coefficients are constant. Thus a composition with at most three generator applications, even with subflow semigroups between them, uses at most six test derivatives and is bounded by .
For any , direct differentiation of and the linear-growth drift and constant diffusion give . Itô's formula [F3] stopped on a ball, the integral Gronwall estimate, and Fatou [F5] as the stopping radius increases give for . These are estimates from a fixed deterministic starting point; higher weights can be used to justify the localization limits. In particular, by the same coefficient and derivative count as in step 1.1, and . For the bounded-test branch this is the cubic weight , using the same Lyapunov function with exponent , not a higher initial-moment assumption.
Put , , and . The subflow integral identity follows from the explicit A/B maps and Itô's formula for O. It and the weighted derivative bounds in step 1.1 justify differentiating this five-factor product three times, with right derivatives at zero. Explicitly, its third derivative is the finite ordered sum. [F1, F2, F3, given, step 1.1, algebra] Every summand has total generator length three, so step 1.1 bounds it by ; no term with more than three generators is formed. The first derivative at zero is . Grouping the second derivative at zero gives the pure squares and each ordered mixed pair once, hence . Taylor's formula with its third-derivative integral remainder now gives whose remainder is bounded by . This is a second-order Taylor expansion of the product itself, rather than multiplication of five truncated polynomials with higher differential cross-products.
Applying the localized Itô integral identity successively to , and in which the three test functions have respectively six, four and two continuous spatial derivatives, gives the following identity. [A1, F3, F4, F5, given, step 1.1, step 2.1, algebra] The polynomial bounds from steps 1.1 and 2.1 justify taking expectations and removing the stopping times in these three identities. Step 2.1 bounds the remainder by .
Subtracting steps 2.2 and 3.1 cancels all terms through order two and gives . This proves the original polynomial-growth claim with some finite exponent. When the test family has a common bound, in every preceding estimate, so the same argument proves the uniform cubic-growth bound . Neither conclusion is an invariant-measure statement.
Finite-time weak order two of BAOAB
Statement
Assume the model data of Underdamped Langevin equation and canonical Gibbs density, , and is globally bounded for . Let , , , and let be a common -measurable -valued initial state with , independent of ; initialize both processes at this state. Let . Run BAOAB by taking each fresh Gaussian vector to be the standardized exact OU integral on that grid interval from the same Brownian motion that drives the exact SDE. If is its state after steps and is the exact SDE state, then The order is a finite-time weak order statement under the displayed smoothness and moment assumptions; it gives no invariant-measure bias or ergodicity conclusion.
Facts & Assumptions
Given: The hypotheses above and a uniform grid on ; the initial state is common, -measurable, and independent of , and the BAOAB OU draws use the prescribed Brownian coupling.
Underdamped Langevin equation and canonical Gibbs density: means bounded continuous derivatives through order eight, and the total generator is with the three operators in Symmetric BAOAB one-step weak expansion.
Symmetric BAOAB one-step weak expansion: for test functions with a common bound on derivatives through order six, uniformly under the stated model assumptions. The lemma's general branch instead permits an exponent depending on the test-function growth.
Global strong well-posedness for Lipschitz Itô SDEs: the exact solution exists uniquely and globally for the globally Lipschitz, linearly growing drift.
Multidimensional Ito formula for Brownian-driven processes: It^o's formula supplies the generator moment estimate for smooth Lyapunov functions and the short-time semigroup expansion.
Dominated convergence: dominated pointwise convergence permits differentiation limits and integral limits under the stated integrable bounds.
Fatou's lemma: the integral of a nonnegative pointwise limit is at most the limit inferior of the integrals.
The Axiom of Choice: AC is inherited through [F2]–[F6]; the finite-grid argument uses no further choice.
Proof
Given: The assumptions above.
Put for integer . The drift has linear growth and bounded derivatives of positive order, and is constant, so . Applying [F4] to the solution stopped on radius , taking expectations and applying Gronwall gives ; Fatou’s lemma [F6] as gives uniformly bounded exact moments through order six on . Each B or A stage has the form with , hence the mean-value formula and Young’s inequality give . In the O stage becomes ; conditional terms linear in vanish and terms of degree have moments at most , so Young’s inequality gives the same stage bound. Composing five stages and iterating over yields for .
For , the solution flow is differentiable through order six in its initial state. The first derivative solves ; each higher derivative solves the same linear equation with forcing a finite sum of products of lower flow derivatives and bounded derivatives of . Induction and Gronwall bound these derivatives uniformly. Differentiating under expectation is justified by bounded derivatives of and the flow bounds, so has bounded derivatives through order six uniformly. Together with the Markov bound , these derivative estimates give a common bound for . Apply precisely the bounded-test branch of [F2], whose cubic weight is uniform in ; no generic polynomial-growth exponent is substituted.
Let be the BAOAB transition and the exact transition. Inserting one exact transition at a time and using the Markov property gives [A1, F2, F3, F5, F6, step 1.1, step 2.1, algebra] By [F2] and step 2.1, each summand has absolute value at most using the moment bound in step 1.1. Summing terms gives . The result is finite-time weak order two and says nothing about invariant bias.
5 · Examples, counterexamples and false statements
None yet.
Sources
- Jean-Noël Roux, Stéphane Rodts, and Gabriel Stoltz, Introduction à la physique statistique et à la physique quantique, ENPC course text, §§5.2.1–5.2.2, pp. 82–87
- Benedict Leimkuhler and Charles Matthews, Rational Construction of Stochastic Numerical Methods for Molecular Sampling, §§2–3 and Appendix
- Benedict Leimkuhler and Charles Matthews, Rational Construction of Stochastic Numerical Methods for Molecular Sampling, §2 and Appendix
- Jean-Noël Roux, Stéphane Rodts, and Gabriel Stoltz, Introduction à la physique statistique et à la physique quantique, §5.2.2, pp. 85–87
- Jean-Noël Roux, Stéphane Rodts, and Gabriel Stoltz, Introduction à la physique statistique et à la physique quantique, §5.2.2
- Benedict Leimkuhler and Charles Matthews, Rational Construction of Stochastic Numerical Methods for Molecular Sampling, §2
- Assyr Abdulle, Gilles Vilmart, and Konstantinos C. Zygalakis, Long time accuracy of Lie-Trotter splitting methods for Langevin dynamics, §§2.2–3.1
- Adam Telatovich and Xiantao Li, Strong Convergence Analysis for Numerical Methods for the Langevin Dynamics Model, §3.2
- Adam Telatovich and Xiantao Li, Strong Convergence Analysis for Numerical Methods for the Langevin Dynamics Model and Higher-order Operator-splitting Schemes, §§2–3 and 5.2
- Jean-Noël Roux, Stéphane Rodts, and Gabriel Stoltz, Introduction à la physique statistique et à la physique quantique, §§5.2.1–5.2.2
- Adam Telatovich and Xiantao Li, Strong Convergence Analysis for Numerical Methods for the Langevin Dynamics Model and Higher-order Operator-splitting Schemes, §§3.1–3.2 and 5.2
- Adam Telatovich and Xiantao Li, Strong Convergence Analysis for Numerical Methods for the Langevin Dynamics Model and Higher-order Operator-splitting Schemes, §3.1 and Appendix §8
- Jean-Noël Roux, Stéphane Rodts, and Gabriel Stoltz, Introduction à la physique statistique et à la physique quantique, §5.2.1