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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

We introduce a novel numerical method to integrate partial differential equations representing the Hamiltonian dynamics of field theories. It is a multi-symplectic integrator that locally conserves the stress-energy tensor with an excellent…

Numerical Analysis · Mathematics 2017-02-23 Hugo Ricateau , Leticia F. Cugliandolo

Geometric integrators of the Schr\"{o}dinger equation conserve exactly many invariants of the exact solution. Among these integrators, the split-operator algorithm is explicit and easy to implement, but, unfortunately, is restricted to…

Chemical Physics · Physics 2024-09-26 Seonghoon Choi , Jiří Vaníček

An extended Hamiltonian approach to conduct isothermal-isobaric molecular dynamics simulations with full cell flexibility is presented. The components of the metric tensor are used as the fictitious degrees of freedom for the cell, thus…

Chemical Physics · Physics 2009-11-07 E. Hernandez

We present a new class of high-order variational integrators on Lie groups. We show that these integrators are symplectic, momentum preserving, and can be constructed to be of arbitrarily high-order, or can be made to converge…

Numerical Analysis · Mathematics 2014-02-17 James Hall , Melvin Leok

We recall the question of geometric integrators in the context of Poisson geometry, and explain their construction. These Poisson integrators are tested in some mechanical examples. Their properties are illustrated numerically and they are…

Numerical Analysis · Mathematics 2023-03-29 Oscar Cosserat , Camille Laurent-Gengoux , Vladimir Salnikov

We present a combination of tools which allows for investigation of the coupled orbital and rotational dynamics of two rigid bodies with nearly arbitrary shape and mass distribution, under the influence of their mutual gravitational…

Numerical Analysis · Mathematics 2007-05-23 Eugene G. Fahnestock , Taeyoung Lee , Melvin Leok , N. Harris McClamroch , Daniel J. Scheeres

A new algorithm for numerical integration of the rigid-body equations of motion is proposed. The algorithm uses the leapfrog scheme and the quantities involved are angular velocities and orientational variables which can be expressed in…

Computational Physics · Physics 2016-09-08 Igor P. Omelyan

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…

Numerical Analysis · Mathematics 2008-01-08 Nawaf Bou-Rabee , Jerrold E. Marsden

We suggest a numerical integration procedure for solving the equations of motion of certain classical spin systems which preserves the underlying symplectic structure of the phase space. Such symplectic integrators have been successfully…

Statistical Mechanics · Physics 2007-05-23 Robin Steinigeweg , Heinz-Jürgen Schmidt

In this survey we discuss a wide variety of aspects related to Lie group integrators. These numerical integration schemes for differential equations on manifolds have been studied in a general and systematic manner since the 1990s and the…

Numerical Analysis · Mathematics 2016-01-19 Brynjulf Owren

Integrability, one of the classic issues in galactic dynamics and in general in celestial mechanics, is here revisited in a Riemannian geometric framework, where newtonian motions are seen as geodesics of suitable ``mechanical'' manifolds.…

Astrophysics · Physics 2023-07-19 Cecilia Clementi , Marco Pettini

In this paper we develop, study, and test a Lie group multisymplectic integra- tor for geometrically exact beams based on the covariant Lagrangian formulation. We exploit the multisymplectic character of the integrator to analyze the energy…

Numerical Analysis · Mathematics 2015-06-19 François Demoures , François Gay-Balmaz , Marin Kobilarov , Tudor S. Ratiu

By combining a standard symmetric, symplectic integrator with a new step size controller, we provide an integration scheme that is symmetric, reversible and conserves the values of the constants of motion. This new scheme is appropriate for…

General Relativity and Quantum Cosmology · Physics 2012-12-07 Jonathan Seyrich , Georgios Lukes-Gerakopoulos

Contact integrators are a family of geometric numerical schemes which guarantee the conservation of the contact structure. In this work we review the construction of both the variational and Hamiltonian versions of these methods. We…

Numerical Analysis · Mathematics 2021-06-22 Alessandro Bravetti , Marcello Seri , Federico Zadra

This paper studies the construction of geometric integrators for nonholonomic systems. We derive the nonholonomic discrete Euler-Lagrange equations in a setting which permits to deduce geometric integrators for continuous nonholonomic…

Differential Geometry · Mathematics 2009-11-13 D. Iglesias , J. C. Marrero , D. Martin de Diego , E. Martinez

We present a novel method to perform numerical integration over curved polyhedra enclosed by high-order parametric surfaces. Such a polyhedron is first decomposed into a set of triangular and/or rectangular pyramids, whose certain faces…

Numerical Analysis · Mathematics 2022-05-11 Pablo Antolin , Xiaodong Wei , Annalisa Buffa

In this work we propose a new numerical approach to distinguish between regular and chaotic orbits in Hamiltonian systems, based on the simultaneous integration of both the orbit and the deviation vectors using a symplectic scheme, hereby…

Chaotic Dynamics · Physics 2015-03-17 Anne-Sophie Libert , Charles Hubaux , Timoteo Carletti

Incorporating the Hamiltonian structure of physical dynamics into deep learning models provides a powerful way to improve the interpretability and prediction accuracy. While previous works are mostly limited to the Euclidean spaces, their…

Machine Learning · Computer Science 2022-10-04 Oswin So , Gongjie Li , Evangelos A. Theodorou , Molei Tao

Recently a new class of numerical integration methods -- ``mixed variable symplectic integrators'' -- has been introduced for studying long-term evolution in the conservative gravitational few-body problem. These integrators are an order of…

Astrophysics · Physics 2009-10-22 Renu Malhotra