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We propose explicit symplectic integrators of molecular dynamics (MD) algorithms for rigid-body molecules in the canonical and isothermal-isobaric ensembles. We also present a symplectic algorithm in the constant normal pressure and lateral…

Statistical Mechanics · Physics 2007-05-23 Hisashi Okumura , Satoru G. Itoh , Yuko Okamoto

In this paper we introduce discrete gradient methods to discretize irreversible port-Hamiltonian systems showing that the main qualitative properties of the continuous system are preserved using this kind discretizations methods.

Numerical Analysis · Mathematics 2023-03-15 Alexandre Anahory Simoes , David Martín de Diego , Bernhard Maschke

Symplectic integrators offer vastly superior performance over traditional numerical techniques for conservative dynamical systems, but their application to \emph{dissipative} systems is inherently difficult due to dissipative systems' lack…

Symplectic integration of autonomous Hamiltonian systems is a well-known field of study in geometric numerical integration, but for non-autonomous systems the situation is less clear, since symplectic structure requires an even number of…

Numerical Analysis · Mathematics 2014-09-18 Håkon Marthinsen , Brynjulf Owren

We study the optimal design of numerical integrators for dissipative systems, for which there exists an underlying thermodynamic structure known as GENERIC (general equation for the nonequilibrium reversible-irreversible coupling). We…

Numerical Analysis · Mathematics 2020-02-14 Xiaocheng Shang , Hans Christian Öttinger

Explicit and semi-explicit geometric integration schemes for dissipative perturbations of Hamiltonian systems are analyzed. The dissipation is characterized by a small parameter $\epsilon$, and the schemes under study preserve the…

Numerical Analysis · Mathematics 2015-03-19 Klas Modin , Gustaf Söderlind

Hamiltonian systems are known to conserve the Hamiltonian function, which describes the energy evolution over time. Obtaining a numerical spatio-temporal scheme that accurately preserves the discretized Hamiltonian function is often a…

Numerical Analysis · Mathematics 2023-10-10 Anand Srinivasan , Jose E. Castillo

The existence of explicit symplectic integrators for general nonseparable Hamiltonian systems is an open and important problem in both numerical analysis and computing in science and engineering, as explicit integrators are usually more…

Numerical Analysis · Mathematics 2025-04-18 Lijie Mei , Xinyuan Wu , Yaolin Jiang

A new geometric procedure to construct symplectic methods for constrained mechanical systems is developed in this paper. The definition of a map coming from the notion of retraction maps allows to adapt the continuous problem to the…

Numerical Analysis · Mathematics 2024-12-10 María Barbero Liñán , David Martín de Diego , Rodrigo T. Sato Martín de Almagro

Arguably, the two most popular accelerated or momentum-based optimization methods in machine learning are Nesterov's accelerated gradient and Polyaks's heavy ball, both corresponding to different discretizations of a particular second order…

Optimization and Control · Mathematics 2020-12-25 Guilherme França , Jeremias Sulam , Daniel P. Robinson , René Vidal

Gradient normalization and soft clipping are two popular techniques for tackling instability issues and improving convergence of stochastic gradient descent (SGD) with momentum. In this article, we study these types of methods through the…

Optimization and Control · Mathematics 2025-07-01 Måns Williamson , Tony Stillfjord

Hamilton's equations are fundamental for modeling complex physical systems, where preserving key properties such as energy and momentum is crucial for reliable long-term simulations. Geometric integrators are widely used for this purpose,…

Machine Learning · Computer Science 2026-03-17 Priscilla Canizares , Davide Murari , Carola-Bibiane Schönlieb , Ferdia Sherry , Zakhar Shumaylov

In this paper an approach is outlined. With this approach some explicit algorithms can be applied to solve the initial value problem of $n-$dimensional damped oscillators. This approach is based upon following structure: for any…

Mathematical Physics · Physics 2011-03-09 Tianshu Luo , Yimu Guo

We present and analyze a framework for designing symplectic neural networks (SympNets) based on geometric integrators for Hamiltonian differential equations. The SympNets are universal approximators in the space of Hamiltonian…

Machine Learning · Computer Science 2024-08-20 Benjamin K Tapley

Symplectic integration algorithms have become popular in recent years in long-term orbital integrations because these algorithms enforce certain conservation laws that are intrinsic to Hamiltonian systems. For problems with large variations…

Astrophysics · Physics 2007-05-23 Man Hoi Lee , Martin J. Duncan , Harold F. Levison

In this paper we design discrete port-Hamiltonian systems systematically in two different ways, by applying discrete gradient methods and splitting methods respectively. The discrete port-Hamiltonian systems we get satisfy a discrete notion…

Numerical Analysis · Mathematics 2017-06-28 Elena Celledoni , Eirik Hoel Høiseth

In order to perform numerical studies of long-term stability in nonlinear Hamiltonian systems, one needs a numerical integration algorithm which is symplectic. Further, this algorithm should be fast and accurate. In this paper, we propose…

Exactly Solvable and Integrable Systems · Physics 2009-11-07 Govindan Rangarajan

We discuss structure-preserving time discretization for nonlinear port-Hamiltonian systems with state-dependent mass matrix. Such systems occur, for instance, in the context of structure-preserving nonlinear model order reduction for…

Numerical Analysis · Mathematics 2023-11-02 Philipp Schulze

Discrete control systems, as considered here, refer to the control theory of discrete-time Lagrangian or Hamiltonian systems. These discrete-time models are based on a discrete variational principle, and are part of the broader field of…

Optimization and Control · Mathematics 2007-05-29 Taeyoung Lee , Melvin Leok , N. Harris McClamroch

Numerical models of weather and climate critically depend on long-term stability of integrators for systems of hyperbolic conservation laws. While such stability is often obtained from (physical or numerical) dissipation terms, physical…

Numerical Analysis · Mathematics 2021-12-01 Rüdiger Brecht , Werner Bauer , Alexander Bihlo , François Gay-Balmaz , Scott MacLachlan