Abstract. An efficient and accurate computational approach is proposed for a nonconvex optimal attitude control for a rigid body. The problem is formulated directly as a discrete time optimization problem using a Lie group variational integrator. Discrete time necessary conditions for optimality are derived, and an efficient computational approach is proposed to solve the resulting two-point boundary-value problem. This formulation wherein the optimal control problem is solved based on discretization of the attitude dynamics and derivation of discrete time necessary conditions, rather than development and discretization of continuous time necessary conditions, is shown to have significant advantages. In particular, the use of geometrically exact computations on SO(3) guarantees that this optimal control approach has excellent convergence properties even for highly nonlinear large angle attitude maneuvers. 1.

Abstract. We consider the approximation of multi-particle quantum dynamics in the semiclassical regime by Hagedorn wavepackets, which are products of complex Gaussians with polynomials that form an orthonormal L 2 basis and preserve their type under propagation in Schrödinger equations with quadratic potentials. We build a fully explicit, time-reversible time-stepping algorithm to approximate the solution of the Hagedorn wavepacket dynamics. The algorithm is based on a splitting between the kinetic and potential part of the Hamiltonian operator, as well as on a splitting of the potential into its local quadratic approximation and the remainder. The algorithm is robust in the semi-classical limit. It reduces to the Strang splitting of the Schrödinger equation in the limit of the full basis set, and it advances positions and momenta by the Störmer–Verlet method for the classical equations of motion. The algorithm allows for the treatment of multi-particle problems by thinning out the basis according to a hyperbolic cross approximation, and of high-dimensional problems by Hartree-type approximations in a moving coordinate frame.

We consider the problem of integration of the initial value problem of the rotational rigid body dynamics. We are motivated by a very practical problem: time integration

ABSTRACT. In this paper, we derive a variational integrator for certain highly oscillatory problems in mechanics. To do this, we take a new approach to the splitting of fast and slow potential forces: rather than splitting these forces at the level of the differential equations or the Hamiltonian, we split the two potentials with respect to the Lagrangian action integral. By using a different quadrature rule to approximate the contribution of each potential to the action, we arrive at a geometric integrator that is implicit in the fast force and explicit in the slow force. This can allow for significantly longer time steps to be taken (compared to standard explicit methods, such as Störmer/Verlet) at the cost of only a linear solve rather than a full nonlinear solve. We also analyze the stability of this method, in particular proving that it eliminates the linear resonance instabilities that can arise with explicit multiple-time-stepping methods. Next, we perform some numerical experiments, studying the behavior of this integrator for two test problems: a system of coupled linear oscillators, for which we compare against the resonance behavior of the r-RESPA method; and slow energy exchange in the Fermi–Pasta–Ulam problem, which couples fast linear oscillators with slow nonlinear oscillators. Finally, we prove that this integrator accurately preserves the slow energy exchange between the fast oscillatory components, which explains the numerical behavior observed for the Fermi–Pasta–Ulam problem. 1.

Summary. Numerical methods for oscillatory, multi-scale Hamiltonian systems are reviewed. The construction principles are described, and the algorithmic and analytical distinction between problems with nearly constant high frequencies and with time- or state-dependent frequencies is emphasized. Trigonometric integrators for the first case and adiabatic integrators for the second case are discussed in more detail. 1

One of the core problems in materials science is how the interactions between electrons in a solid give rise to properties like

We present an overview of sampling techniques in molecular dynamics. We start with phase-space sampling techniques, and recall that deterministic methods may suffer from non-ergodicity problems. Then, we focus on methods relying on stochastic perturbations of the usual Hamiltonian dynamics. We also consider the problem of free energy computations, where the measure to sample is supported by a submanifold which is a level set of a so-called reaction coordinate.

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Molecular dynamics is discussed from a mathematical perspective. The recent history of method development is briefly surveyed with an emphasis on the use of geometric integration as a guiding principle. The recovery of statistical mechanical averages from molecular dynamics is then introduced, and the use of backward error analysis as a technique for analysing the accuracy of numerical averages is described. This article gives the first rigorous estimates for the error in statistical averages computed from molecular dynamics simulation based on backward error analysis. It is shown that molecular dynamics introduces an appreciable bias at stepsizes which are below the stability threshold. Simulations performed in such a regime can be corrected by use of a stepsize-dependent reweighting factor. Numerical experiments illustrate the efficacy of this approach. In the final section, several open problems

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