Best-fit quasi-equilibrium ensembles: a general approach to statistical closure of underresolved Hamiltonian dynamics

A new method of deriving reduced models of Hamiltonian dynamical systems is developed using techniques from optimization and statistical estimation. Given a set of resolved variables that define a model reduction, the quasi-equilibrium ensembles associated with the resolved variables are employed as a family of trial probability densities on phase space. The residual that results from submitting these trial densities to the Liouville equation is quantified by an ensemble-averaged cost function related to the information loss rate of the reduction. From an initial nonequilibrium state, the statistical state of the system at any later time is estimated by minimizing the time integral of the cost function over paths of trial densities. Statistical closure of the underresolved dynamics is obtained at the level of the value function, which equals the optimal cost of reduction with respect to the resolved variables, and the evolution of the estimated statistical state is deduced from the Hamilton-Jacobi equation satisfied by the value function. In the near-equilibrium regime, or under a local quadratic approximation in the far-from-equilibrium regime, this best-fit closure is governed by a differential equation for the estimated state vector coupled to a Riccati differential equation for the Hessian matrix of the value function. Since memory effects are not explicitly included in the trial densities, a single adjustable parameter is introduced into the cost function to capture a time-scale ratio between resolved and unresolved motions. Apart from this parameter, the closed equations for the resolved variables are completely determined by the underlying deterministic dynamics

Spatial multi-level interacting particle simulations and information theory-based error quantification

We propose a hierarchy of multi-level kinetic Monte Carlo methods for sampling high-dimensional, stochastic lattice particle dynamics with complex interactions. The method is based on the efficient coupling of different spatial resolution levels, taking advantage of the low sampling cost in a coarse space and by developing local reconstruction strategies from coarse-grained dynamics. Microscopic reconstruction corrects possibly significant errors introduced through coarse-graining, leading to the controlled-error approximation of the sampled stochastic process. In this manner, the proposed multi-level algorithm overcomes known shortcomings of coarse-graining of particle systems with complex interactions such as combined long and short-range particle interactions and/or complex lattice geometries. Specifically, we provide error analysis for the approximation of long-time stationary dynamics in terms of relative entropy and prove that information loss in the multi-level methods is growing linearly in time, which in turn implies that an appropriate observable in the stationary regime is the information loss of the path measures per unit time. We show that this observable can be either estimated a priori, or it can be tracked computationally a posteriori in the course of a simulation. The stationary regime is of critical importance to molecular simulations as it is relevant to long-time sampling, obtaining phase diagrams and in studying metastability properties of high-dimensional complex systems. Finally, the multi-level nature of the method provides flexibility in combining rejection-free and null-event implementations, generating a hierarchy of algorithms with an adjustable number of rejections that includes well-known rejection-free and null-event algorithms.Comment: 34 page

Statistical equilibrium measures in micromagnetics

We derive an equilibrium statistical theory for the macroscopic description of a ferromagnetic material at positive finite temperatures. Our formulation describes the most-probable equilibrium macrostates that yield a coherent deterministic large-scale picture varying at the size of the domain, as well as it captures the effect of random spin fluctuations caused by the thermal noise. We discuss connections of the proposed formulation to the Landau-Lifschitz theory and to the studies of domain formation based on Monte Carlo lattice simulations.Comment: 5 pages (2-column format

Error analysis of coarse-grained kinetic Monte Carlo method

In this paper we investigate the approximation properties of the coarse-graining procedure applied to kinetic Monte Carlo simulations of lattice stochastic dynamics. We provide both analytical and numerical evidence that the hierarchy of the coarse models is built in a systematic way that allows for error control in both transient and long-time simulations. We demonstrate that the numerical accuracy of the CGMC algorithm as an approximation of stochastic lattice spin flip dynamics is of order two in terms of the coarse-graining ratio and that the natural small parameter is the coarse-graining ratio over the range of particle/particle interactions. The error estimate is shown to hold in the weak convergence sense. We employ the derived analytical results to guide CGMC algorithms and we demonstrate a CPU speed-up in demanding computational regimes that involve nucleation, phase transitions and metastability.Comment: 30 page