Splitting and composition methods for explicit time dependence in separable dynamical systems

We consider splitting methods for the numerical integration of separable non-autonomous differential equations. In recent years, splitting methods have been extensively used as geometric numerical integrators showing excellent performances (both qualitatively and quantitatively) when applied on many problems. They are designed for autonomous separable systems, and a substantial number of methods tailored for different structures of the equations have recently appeared. Splitting methods have also been used for separable non-autonomous problems either by solving each non-autonomous part separately or after each vector field is frozen properly. We show that both procedures correspond to introducing the time as two new coordinates. We generalize these results by considering the time as one or more further coordinates which can be integrated following either of the previous two techniques. We show that the performance as well as the order of the final method can strongly depend on the particular choice. We present a simple analysis which, in many relevant cases, allows one to choose the most appropriate split to retain the high performance the methods show on the autonomous problems. This technique is applied to different problems and its performance is illustrated for several numerical examples.     

New open modified Newton Cotes type formulae as multilayer symplectic integrators

New modified open Newton Cotes integrators are introduced in this paper. For the new proposed integrators the connection between these new algorithms, differential methods and symplectic integrators is studied. Much research has been done on one step symplectic integrators and several of them have obtained based on symplectic geometry. However, the research on multistep symplectic integrators is very poor. Zhu et al. [1] studied the well known open Newton Cotes differential methods and they presented them as multilayer symplectic integrators. Chiou and Wu [2] studied the development of multistep symplectic integrators based on the open Newton Cotes integration methods. In this paper we introduce a new open modified numerical method of Newton Cotes type and we present it as symplectic multilayer structure. The new obtained symplectic schemes are applied for the solution of Hamilton’s equations of motion which are linear in position and momentum. An important remark is that the Hamiltonian energy of the system remains almost constant as integration proceeds. We have applied also efficiently the new proposed method to a nonlinear orbital problem and an almost periodic orbital problem.     

High-Order Symplectic and Symmetric Composition Methods for Multi-Frequency and Multi-Dimensional Oscillatory Hamiltonian Systems

The multi-frequency and multi-dimensional adapted Runge-Kutta-Nyström (ARKN) integrators, and multi-frequency and multi-dimensional extended Runge-Kutta-Nyström(ERKN) integrators have been developed to efficiently solve multi-frequency oscillatory Hamiltonian systems. The aim of this paper is to analyze and derive high-order symplectic and symmetric composition methods based on the ARKN integrators and ERKN integrators. We first consider the symplecticity conditions for the multi-frequency and multi-dimensional ARKN integrators. We then analyze the symplecticity of the adjoint integrators of the multi-frequency and multi-dimensional symplectic ARKN integrators and ERKN integrators, respectively. On the basis of the theoretical analysis and by using the idea of composition methods, we derive and propose four new high-order symplectic and symmetric methods for the multi-frequency oscillatory Hamiltonian systems. The numerical results accompanied in this paper quantitatively show the advantage and efficiency of the proposed high-order symplectic and symmetric methods.     

Equivariant constrained symplectic integration

Summary We use recent results on symplectic integration of Hamiltonian systems with constraints to construct symplectic integrators on cotangent bundles of manifolds by embedding the manifold in a linear space. We also prove that these methods are equivariant under cotangent lifts of a symmetry group acting linearly on the ambient space and consequently preserve the corresponding momentum. These results provide an elementary construction of symplectic integrators for Lie-Poisson systems and other Hamiltonian systems with symmetry. The methods are illustrated on the free rigid body, the heavy top, and the double spherical pendulum.     

Symmetric and symplectic exponential integrators for nonlinear Hamiltonian systems

This letter studies symmetric and symplectic exponential integrators when applied to numerically computing nonlinear Hamiltonian systems. We first establish the symmetry and symplecticity conditions of exponential integrators and then show that these conditions are extensions of the symmetry and symplecticity conditions of Runge–Kutta methods. Based on these conditions, some symmetric and symplectic exponential integrators up to order four are derived. Two numerical experiments are carried out and the results demonstrate the remarkable numerical behaviour of the new exponential integrators in comparison with some symmetric and symplectic Runge–Kutta methods in the literature.     

关于辛算法稳定性的若干注记

我们讨论辛算法的线性稳定性和非线性稳定性,从动力系统和计算的角度论述了研究辛算法的这两类稳定性问题的重要性,分析总结了相关重要结果.我们给出了解析方法的明确定义,证明了稳定函数是亚纯函数的解析辛方法是绝对线性稳定的.绝对线性稳定的辛方法既有解析方法（如Runge-Kutta辛方法）,也有非解析方法（如基于常数变易公式对线性部分进行指数积分而对非线性部分使用其它数值积分的方法）.我们特别回顾并讨论了R.I.McLachlan,S.K.Gray和S.Blanes,F.Casas,A.Murua等关于分裂算法的线性稳定性结果,如通过选取适当的稳定多项式函数构造具有最优线性稳定性的任意高阶分裂辛算法和高效共轭校正辛算法,这类经优化后的方法应用于诸如高振荡系统和波动方程等线性方程或者线性主导的弱非线性方程具有良好的数值稳定性.我们通过分析辛算法在保持椭圆平衡点的稳定性,能量面的指数长时间慢扩散和KAM不变环面的保持等三个方面阐述了辛算法的非线性稳定性,总结了相关已有结果.最后在向后误差分析基础上,基于一个自由度的非线性振子和同宿轨分析法讨论了辛算法的非线性稳定性,提出了一个新的非线性稳定性概念,目的是为辛算法提供一个实际可用的非线性稳定性判别法.     

Symplectic exponentially-fitted four-stage Runge–Kutta methods of the Gauss type

The construction of symmetric and symplectic exponentially-fitted Runge–Kutta methods for the numerical integration of Hamiltonian systems with oscillatory solutions deserves a lot of interest. In previous papers fourth-order and sixth-order symplectic exponentially-fitted integrators of Gauss type, either with fixed or variable nodes, have been derived. In this paper new such integrators of eighth-order are studied and constructed by making use of the six-step procedure of Ixaru and Vanden Berghe (2004). Numerical experiments for some oscillatory problems are presented.     

A long-term numerical energy-preserving analysis of symmetric and/or symplectic extended RKN integrators for efficiently solving highly oscillatory Hamiltonian systems

This paper presents a long-term analysis of one-stage extended Runge–Kutta–Nyström (ERKN) integrators for highly oscillatory Hamiltonian systems. We study the long-time numerical energy conservation not only for symmetric integrators but also for symplectic integrators. In the analysis, we neither assume symplecticity for symmetric methods, nor assume symmetry for symplectic methods. It turns out that these both types of integrators have a near conservation of the total and oscillatory energy over a long term. To prove the result for explicit integrators, a relationship between ERKN integrators and trigonometric integrators is established. For the long-term analysis of implicit integrators, the above approach does not work anymore and we use the technology of modulated Fourier expansion. By taking some adaptations of this technology for implicit methods, we derive the modulated Fourier expansion and show the near energy conservation.

     

Closed Newton–Cotes trigonometrically-fitted formulae of high order for long-time integration of orbital problems

The connection between closed Newton–Cotes, trigonometrically-fitted differential methods and symplectic integrators is studied in this paper. Several one-step symplectic integrators have been obtained based on symplectic geometry, as is shown in the literature. However, the study of multi-step symplectic integrators is very limited. The well-known open Newton–Cotes differential methods are presented as multilayer symplectic integrators by Zhu et al. [W. Zhu, X. Zhao, Y. Tang, Journal of Chem. Phys. 104 (1996), 2275]. The construction of multi-step symplectic integrators based on the open Newton–Cotes integration methods is investigated by Chiou and Wu [J.C. Chiou, S.D. Wu, Journal of Chemical Physics 107 (1997), 6894]. The closed Newton–Cotes formulae are studied in this paper and presented as symplectic multilayer structures. We also develop trigonometrically-fitted symplectic methods which are based on the closed Newton–Cotes formulae. We apply the symplectic schemes in order to solve Hamilton’s equations of motion which are linear in position and momentum. We observe that the Hamiltonian energy of the system remains almost constant as the integration proceeds. Finally we apply the new developed methods to an orbital problem in order to show the efficiency of this new methodology.     

Conservative methods for the Toda lattice equations

We are concerned with the numerical integration of the Todalattice equations by using different conservative methods. Numericalexperiments suggest that the global error for isospectral schemesdecreases exponentially with time but it is almost constantfor either symplectic or more general integrators. We providea theoretical explanation for these experimental findings.     

Variational and Geometric Structures of Discrete Dirac Mechanics

In this paper, we develop the theoretical foundations of discrete Dirac mechanics, that is, discrete mechanics of degenerate Lagrangian/Hamiltonian systems with constraints. We first construct discrete analogues of Tulczyjew’s triple and induced Dirac structures by considering the geometry of symplectic maps and their associated generating functions. We demonstrate that this framework provides a means of deriving discrete Lagrange–Dirac and nonholonomic Hamiltonian systems. In particular, this yields nonholonomic Lagrangian and Hamiltonian integrators. We also introduce discrete Lagrange–d’Alembert–Pontryagin and Hamilton–d’Alembert variational principles, which provide an alternative derivation of the same set of integration algorithms. The paper provides a unified treatment of discrete Lagrangian and Hamiltonian mechanics in the more general setting of discrete Dirac mechanics, as well as a generalization of symplectic and Poisson integrators to the broader category of Dirac integrators.     

Canonical B-series

Summary. B-series provide a powerful general tool to express numerical methods for differential equations. Many differential equations are of Hamiltonian form and there has been much recent interest in constructing so-called canonical or symplectic integrators for the Hamiltonian case. In this paper we provide a necessary and sufficient condition for a B-series to correspond to a canonical method. Received March 15, 1993     

Stochastic discrete Hamiltonian variational integrators

Variational integrators are derived for structure-preserving simulation of stochastic Hamiltonian systems with a certain type of multiplicative noise arising in geometric mechanics. The derivation is based on a stochastic discrete Hamiltonian which approximates a type-II stochastic generating function for the stochastic flow of the Hamiltonian system. The generating function is obtained by introducing an appropriate stochastic action functional and its corresponding variational principle. Our approach permits to recast in a unified framework a number of integrators previously studied in the literature, and presents a general methodology to derive new structure-preserving numerical schemes. The resulting integrators are symplectic; they preserve integrals of motion related to Lie group symmetries; and they include stochastic symplectic Runge–Kutta methods as a special case. Several new low-stage stochastic symplectic methods of mean-square order 1.0 derived using this approach are presented and tested numerically to demonstrate their superior long-time numerical stability and energy behavior compared to nonsymplectic methods.     

Essentially Symplectic Boundary Value Methods for Linear Hamiltonian Systems

1.IlltroductiollInmanyareasofphysics,mechanics,etc.,HamiltoniansystemsofODEsplayaveryimportantrole.Suchsystemshavethefollowinggeneralform:where,bydenotingwithOfandimthenullmatrixandtheidentitymatrixofordermarespectively,SimplepropertiesofthematrixJZmarethefollowingones:Inequation(1)AH(~,t)isthegradientofascalarfunctionH(y,t),usuallycalledHamiltonian.InthecasewhereH(y,t)=H(y),thenthevalueofthisfunctionremainsconstantalongt.hesollltion7/(t),t,hatis'*ReceivedFebruaryI3,1995.l)Worksupporte…     

An improved class of generalized Runge–Kutta methods for stiff problems. Part I: The scalar case

A new family of p-stage methods for the numerical integration of some scalar equations and systems of ODEs is proposed. These methods can be seen as a generalization of the explicit p-stage Runge–Kutta ones, while providing better order and stability results. We will show in this first part that, at the cost of losing linearity in the formulas, it is possible to obtain explicit A-stable and L-stable methods for the numerical integration of scalar autonomous ODEs. Scalar autonomous ODEs are of very little interest in current applications. However, be begin studying this kind of problems because most of the work can be easily extended to a more general situation. In fact, we will show in a second part (entitled ‘The separated system case'), that it is possible to generalize our methods so that they can be applied to some non-autonomous scalar ODEs and systems. We will obtain linearly implicit L-stable methods which do not require Jacobian evaluations. In both parts, some numerical examples are discussed in order to show the good performance of the new schemes.     

Hamilton–Pontryagin Integrators on Lie Groups Part I: Introduction and Structure-Preserving Properties

In this paper, structure-preserving time-integrators for rigid body-type mechanical systems are derived from a discrete Hamilton–Pontryagin variational principle. From this principle, one can derive a novel class of variational partitioned Runge–Kutta methods on Lie groups. Included among these integrators are generalizations of symplectic Euler and Störmer–Verlet integrators from flat spaces to Lie groups. Because of their variational design, these integrators preserve a discrete momentum map (in the presence of symmetry) and a symplectic form. In a companion paper, we perform a numerical analysis of these methods and report on numerical experiments on the rigid body and chaotic dynamics of an underwater vehicle. The numerics reveal that these variational integrators possess structure-preserving properties that methods designed to preserve momentum (using the coadjoint action of the Lie group) and energy (for example, by projection) lack.     

Linearization-preserving self-adjoint and symplectic integrators

This article is concerned with geometric integrators which are linearization-preserving, i.e. numerical integrators which preserve the exact linearization at every fixed point of an arbitrary system of ODEs. For a canonical Hamiltonian system, we propose a new symplectic and self-adjoint B-series method which is also linearization-preserving. In a similar fashion, we show that it is possible to construct a self-adjoint and linearization-preserving B-series method for an arbitrary system of ODEs. Some numerical experiments on Hamiltonian ODEs are presented to test the behaviour of both proposed methods. This work was supported by the Australian Research Council and by the Marsden Fund of the Royal Society of New Zealand.     

基于辛格式的深度哈密尔顿神经网络

HNN是一类基于物理先验学习哈密尔顿系统的神经网络.本文通过误差分析解释使用不同积分器作为超参数对HNN的影响.如果我们把网络目标定义为在任意训练集上损失为零的映射,那么传统的积分器无法保证HNN存在网络目标.我们引进反修正方程,并严格证明基于辛格式的HNN具有网络目标,且它与原哈密尔顿量之差依赖于数值格式的精度.数值实验表明,由辛HNN得到的哈密尔顿系统的相流不能精确保持原哈密尔顿量,但保持网络目标;网络目标在训练集、测试集上的损失远小于原哈密尔顿量的损失;在预测问题上辛HNN较非辛HNN具备更强大的泛化能力和更高的精度.因此,辛格式对于HNN是至关重要的.     

High-Order Symplectic Partitioned Lie Group Methods

In this article, a unified approach to obtain symplectic integrators on \(T^{*}G\) from Lie group integrators on a Lie group \(G\) is presented. The approach is worked out in detail for symplectic integrators based on Runge–Kutta–Munthe-Kaas methods and Crouch–Grossman methods. These methods can be interpreted as symplectic partitioned Runge–Kutta methods extended to the Lie group setting in two different ways. In both cases, we show that it is possible to obtain symplectic integrators of arbitrarily high order by this approach.     

Combining stochastic and deterministic approaches within high efficiency molecular simulations

Generalized Shadow Hybrid Monte Carlo (GSHMC) is a method for molecular simulations that rigorously alternates Monte Carlo sampling from a canonical ensemble with integration of trajectories using Molecular Dynamics (MD). While conventional hybrid Monte Carlo methods completely re-sample particle’s velocities between MD trajectories, our method suggests a partial velocity update procedure which keeps a part of the dynamic information throughout the simulation. We use shadow (modified) Hamiltonians, the asymptotic expansions in powers of the discretization parameter corresponding to timestep, which are conserved by symplectic integrators to higher accuracy than true Hamiltonians. We present the implementation of this method into the highly efficient MD code GROMACS and demonstrate its performance and accuracy on computationally expensive systems like proteins in comparison with the molecular dynamics techniques already available in GROMACS. We take advantage of the state-of-the-art algorithms adopted in the code, leading to an optimal implementation of the method. Our implementation introduces virtually no overhead and can accurately recreate complex biological processes, including rare event dynamics, saving much computational time compared with the conventional simulation methods.