M. V. Tretyakov

Ruslan L. Davidchack, Richard Handel, M. V. Tretyakov

We present a new method for isothermal rigid body simulations using the quaternion representation and Langevin dynamics. It can be combined with the traditional Langevin or gradient (Brownian) dynamics for the translational degrees of freedom to correctly sample the NVT distribution in a simulation of rigid molecules. We propose simple, quasi-symplectic second-order numerical integrators and test their performance on the TIP4P model of water. We also investigate the optimal choice of thermostat parameters.

M. V. Tretyakov, Z. Zhang

A version of the fundamental mean-square convergence theorem is proved for stochastic differential equations (SDE) which coefficients are allowed to grow polynomially at infinity and which satisfy a one-sided Lipschitz condition. The theorem is illustrated on a number of particular numerical methods, including a special balanced scheme and fully implicit methods. Some numerical tests are presented.

M. Park, M. V. Tretyakov

We consider one-dimensional and two-dimensional models of the stochastic resin transfer molding process, which are formulated as random moving boundary problems. We study their properties, analytically in the one-dimensional case and numerically in the two-dimensional case. We show how variability of time to fill depends on correlation lengths and smoothness of a random permeability field.

M. Krivko, M. V. Tretyakov

We propose and analyze numerical methods for the Heath-Jarrow-Morton (HJM) model. To construct the methods, we first discretize the infinite dimensional HJM equation in maturity time variable using quadrature rules for approximating the arbitrage-free drift. This results in a finite dimensional system of stochastic differential equations (SDEs) which we approximate in the weak and mean-square sense using the general theory of numerical integration of SDEs. The proposed numerical algorithms are computationally highly efficient due to the use of high-order quadrature rules which allow us to take relatively large discretization steps in the maturity time without affecting overall accuracy of the algorithms. Convergence theorems for the methods are proved. Results of some numerical experiments with European-type interest rate derivatives are presented.

M. Krivko, M. V. Tretyakov

We demonstrate effectiveness of the first-order algorithm from [Milstein, Tretyakov. Theory Prob. Appl. 47 (2002), 53-68] in application to barrier option pricing. The algorithm uses the weak Euler approximation far from barriers and a special construction motivated by linear interpolation of the price near barriers. It is easy to implement and is universal: it can be applied to various structures of the contracts including derivatives on multi-asset correlated underlyings and can deal with various type of barriers. In contrast to the Brownian bridge techniques currently commonly used for pricing barrier options, the algorithm tested here does not require knowledge of trigger probabilities nor their estimates. We illustrate this algorithm via pricing a barrier caplet, barrier trigger swap and barrier swaption.

G. N. Milstein, M. V. Tretyakov

We consider a time discretization of incompressible Navier-Stokes equations with spatial periodic boundary conditions in the vorticity-velocity formulation. The approximation is based on freezing the velocity on time subintervals resulting in linear parabolic equations for vorticity. Probabilistic representations for solutions of these linear equations are given. At each time step, the velocity is expressed via vorticity using a formula corresponding to the Biot--Savart-type law. We show that the approximation is divergent free and of first order. The results are extended to two-dimensional stochastic Navier-Stokes equations with additive noise, where, in particular, we prove the first mean-square convergence order of the vorticity approximation.

R. L. Davidchack, T. E. Ouldridge, M. V. Tretyakov

We introduce two new thermostats, one of Langevin type and one of gradient (Brownian) type, for rigid body dynamics. We formulate rotation using the quaternion representation of angular coordinates; both thermostats preserve the unit length of quaternions. The Langevin thermostat also ensures that the conjugate angular momenta stay within the tangent space of the quaternion coordinates, as required by the Hamiltonian dynamics of rigid bodies. We have constructed three geometric numerical integrators for the Langevin thermostat and one for the gradient thermostat. The numerical integrators reflect key properties of the thermostats themselves. Namely, they all preserve the unit length of quaternions, automatically, without the need of a projection onto the unit sphere. The Langevin integrators also ensure that the angular momenta remain within the tangent space of the quaternion coordinates. The Langevin integrators are quasi-symplectic and of weak order two. The numerical method for the gradient thermostat is of weak order one. Its construction exploits ideas of Lie-group type integrators for differential equations on manifolds. We numerically compare the discretization errors of the Langevin integrators, as well as the efficiency of the gradient integrator compared to the Langevin ones when used in the simulation of rigid TIP4P water model with smoothly truncated electrostatic interactions. We observe that the gradient integrator is computationally less efficient than the Langevin integrators. We also compare the relative accuracy of the Langevin integrators in evaluating various static quantities and give recommendations as to the choice of an appropriate integrator.

Z. Zhang, M. V. Tretyakov, B. Rozovskii et al.

We consider a sparse grid collocation method in conjunction with a time discretization of the differential equations for computing expectations of functionals of solutions to differential equations perturbed by time-dependent white noise. We first analyze the error of Smolyak's sparse grid collocation used to evaluate expectations of functionals of solutions to stochastic differential equations discretized by the Euler scheme. We show theoretically and numerically that this algorithm can have satisfactory accuracy for small magnitude of noise or small integration time, however it does not converge neither with decrease of the Euler scheme's time step size nor with increase of Smolyak's sparse grid level. Subsequently, we use this method as a building block for proposing a new algorithm by combining sparse grid collocation with a recursive procedure. This approach allows us to numerically integrate linear stochastic partial differential equations over longer times, which is illustrated in numerical tests on a stochastic advection-diffusion equation.

M. Park, M. V. Tretyakov

We propose a new method for sampling from stationary Gaussian random field on a grid which is not regular but has a regular block structure which is often the case in applications. The introduced block circulant embedding method (BCEM) can outperform the classical circulant embedding method (CEM) which requires a regularization of the irregular grid before its application. Comparison of BCEM vs CEM is performed on some typical model problems.

Jonathan C. Mattingly, Andrew M. Stuart, M. V. Tretyakov

Numerical approximation of the long time behavior of a stochastic differential equation (SDE) is considered. Error estimates for time-averaging estimators are obtained and then used to show that the stationary behavior of the numerical method converges to that of the SDE. The error analysis is based on using an associated Poisson equation for the underlying SDE. The main advantage of this approach is its simplicity and universality. It works equally well for a range of explicit and implicit schemes including those with simple simulation of random variables, and for hypoelliptic SDEs. To simplify the exposition, we consider only the case where the state space of the SDE is a torus and we study only smooth test functions. However we anticipate that the approach can be applied more widely. An analogy between our approach and Stein's method is indicated. Some practical implications of the results are discussed.

J. H. Mentink, M. V. Tretyakov, A. Fasolino et al.

We propose new semi-implicit numerical methods for the integration of the stochastic Landau-Lifshitz equation with built-in angular momentum conservation. The performance of the proposed integrators is tested on the 1D Heisenberg chain. For this system, our schemes show better stability properties and allow us to use considerably larger time steps than standard explicit methods. At the same time, these semi-implicit schemes are also of comparable accuracy to and computationally much cheaper than the standard midpoint implicit method. The results are of key importance for atomistic spin dynamics simulations and the study of spin dynamics beyond the macro spin approximation.