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Register a new userError analysis of the transport properties of Metropolized schemes
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Max Fathi
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We consider in this work the numerical computation of transport coefficients for Brownian dynamics. We investigate the discretization error arising when simulating the dynamics with the Smart MC algorithm (also known as Metropolis-adjusted Langevin algorithm). We prove that the error is of order one in the time step, when using either the Green-Kubo or the Einstein formula to estimate the transport coefficients. We illustrate our results with numerical simulations.
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The discretization of overdamped Langevin dynamics, through schemes such as the Euler-Maruyama method, can be corrected by some acceptance/rejection rule, based on a Metropolis-Hastings criterion for instance. In this case, the invariant measure sampled by the Markov chain is exactly the Boltzmann-Gibbs measure. However, rejections perturb the dynamical consistency of the resulting numerical method with the reference dynamics. We present in this work some modifications of the standard correction of discretizations of overdamped Langevin dynamics on compact spaces by a Metropolis-Hastings procedure, which allow us to either improve the strong order of the numerical method, or to decrease the bias in the estimation of transport coefficients characterizing the effective dynamical behavior of the dynamics. For the latter approach, we rely on modified numerical schemes together with a Barker rule for the acceptance/rejection criterion.
We present several first-order and second-order numerical schemes for the Cahn-Hilliard equation with discrete unconditional energy stability. These schemes stem from the generalized Positive Auxiliary Variable (gPAV) idea, and require only the solution of linear algebraic systems with a constant coefficient matrix. More importantly, the computational complexity (operation count per time step) of these schemes is approximately a half of those of the gPAV and the scalar auxiliary variable (SAV) methods in previous works. We investigate the stability properties of the proposed schemes to establish stability bounds for the field function and the auxiliary variable, and also provide their error analyses. Numerical experiments are presented to verify the theoretical analyses and also demonstrate the stability of the schemes at large time step sizes.
High order implicit-explicit (IMEX) methods are often desired when evolving the solution of an ordinary differential equation that has a stiff part that is linear and a non-stiff part that is nonlinear. This situation often arises in semi-discretization of partial differential equations and many such IMEX schemes have been considered in the literature. The methods considered usually have a a global error that is of the same order as the local truncation error. More recently, methods with global errors that are one order higher than predicted by the local truncation error have been devised (by Kulikov and Weiner, Ditkowski and Gottlieb). In prior work we investigated the interplay between the local truncation error and the global error to construct explicit and implicit {em error inhibiting schemes} that control the accumulation of the local truncation error over time, resulting in a global error that is one order higher than expected from the local truncation error, and which can be post-processed to obtain a solution which is two orders higher than expected. In this work we extend our error inhibiting with post-processing framework introduced in our previous work to a class of additive general linear methods with multiple steps and stages. We provide sufficient conditions under which these methods with local truncation error of order p will produce solutions of order (p+1), which can be post-processed to order (p+2), and describe the construction of one such post-processor. We apply this approach to obtain implicit-explicit (IMEX) methods with multiple steps and stages. We present some of our new IMEX methods and show their linear stability properties, and investigate how these methods perform in practice on some numerical test cases.
The context of this paper is the simulation of parameter-dependent partial differential equations (PDEs). When the aim is to solve such PDEs for a large number of parameter values, Reduced Basis Methods (RBM) are often used to reduce computational costs of a classical high fidelity code based on Finite Element Method (FEM), Finite Volume (FVM) or Spectral methods. The efficient implementation of most of these RBM requires to modify this high fidelity code, which cannot be done, for example in an industrial context if the high fidelity code is only accessible as a black-box solver. The Non Intrusive Reduced Basis method (NIRB) has been introduced in the context of finite elements as a good alternative to reduce the implementation costs of these parameter-dependent problems. The method is efficient in other contexts than the FEM one, like with finite volume schemes, which are more often used in an industrial environment. In this case, some adaptations need to be done as the degrees of freedom in FV methods have different meenings. At this time, error estimates have only been studied with FEM solvers. In this paper, we present a generalisation of the NIRB method to Finite Volume schemes and we show that estimates established for FEM solvers also hold in the FVM setting. We first prove our results for the hybrid-Mimetic Finite Difference method (hMFD), which is part the Hybrid Mixed Mimetic methods (HMM) family. Then, we explain how these results apply more generally to other FV schemes. Some of them are specified, such as the Two Point Flux Approximation (TPFA).
High order methods are often desired for the evolution of ordinary differential equations, in particular those arising from the semi-discretization of partial differential equations. In prior work in we investigated the interplay between the local truncation error and the global error to construct error inhibiting general linear methods (GLMs) that control the accumulation of the local truncation error over time. Furthermore we defined sufficient conditions that allow us to post-process the final solution and obtain a solution that is two orders of accuracy higher than expected from truncation error analysis alone. In this work we extend this theory to the class of two-derivative GLMs. We define sufficient conditions that control the growth of the error so that the solution is one order higher than expected from truncation error analysis, and furthermore define the construction of a simple post-processor that will extract an additional order of accuracy. Using these conditions as constraints, we develop an optimization code that enables us to find explicit two-derivative methods up to eighth order that have favorable stability regions, explicit strong stability preserving methods up to seventh order, and A-stable implicit methods up to fifth order. We numerically verify the order of convergence of a selection of these methods, and the total variation diminishing performance of some of the SSP methods. We confirm that the methods found perform as predicted by the theory developed herein.
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