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A new approach is developed to integrate numerically the equations of motion for systems of interacting rigid polyatomic molecules. With the aid of a leapfrog framework, we directly involve principal angular velocities into the integration,…

Computational Physics · Physics 2007-05-23 Igor P. Omelyan

A new algorithm is introduced to integrate the equations of rotational motion. The algorithm is derived within a leapfrog framework and the quantities involved into the integration are mid-step angular momenta and on-step orientational…

Computational Physics · Physics 2007-05-23 Igor P. Omelyan

A new scheme for numerical integration of motion for classical systems composed of rigid polyatomic molecules is proposed. The scheme is based on a matrix representation of the rotational degrees of freedom. The equations of motion are…

Computational Physics · Physics 2009-10-31 Igor P. Omelyan

We introduce Spiral, a third-order integration algorithm for the rotational motion of extended bodies. It requires only one force calculation per time step, does not require quaternion normalization at each time step, and can be formulated…

In this paper the exact analytical solution of the motion of a rigid body with arbitrary mass distribution is derived in the absence of forces or torques. The resulting expressions are cast into a form where the dependence of the motion on…

Statistical Mechanics · Physics 2007-07-31 Ramses van Zon , Jeremy Schofield

A basic leapfrog integrator and its energy-preserving and variational / symplectic variants are proposed and studied for the numerical integration of the equations of motion of relativistic charged particles in an electromagnetic field. The…

Numerical Analysis · Mathematics 2023-04-27 Ernst Hairer , Christian Lubich , Yanyan Shi

Algorithmic regularization uses a transformation of the equations of motion such that the leapfrog algorithm produces exact trajectories for two-body motion as well as regular results in numerical integration of the motion of strongly…

Astrophysics · Physics 2009-11-11 Seppo Mikkola , David Merritt

This work presents an elegant formalism to model the evolution of the full two rigid body problem. The equations of motion, given in a Cartesian coordinate system, are expressed in terms of spherical harmonics and Wigner D-matrices. The…

Earth and Planetary Astrophysics · Physics 2017-02-08 Gwenaël Boué

A revised version of the quaternion approach for numerical integration of the equations of motion for rigid polyatomic molecules is proposed. The modified approach is based on a formulation of the quaternion dynamics with constraints. This…

Computational Physics · Physics 2009-10-31 Igor P. Omelyan

We have presented some practical consequences on the molecular-dynamics simulations arising from the numerical algorithm published recently in paper Int. J. Mod. Phys. C 16, 413 (2005). The algorithm is not a finite-difference method and…

Exactly Solvable and Integrable Systems · Physics 2015-06-26 B. Brzostowski , M. R. Dudek , B. Grabiec , T. Nadzieja

New explicit velocity- and position-Verlet-like algorithms of the second order are proposed to integrate the equations of motion in many-body systems. The algorithms are derived on the basis of an extended decomposition scheme at the…

Statistical Mechanics · Physics 2009-11-07 Igor Omelyan , Ihor Mryglod , Reinhard Folk

Several integration schemes exits to solve the equations of motion of the $N$-body problem. The Lie-integration method is based on the idea to solve ordinary differential equations with Lie-series. In the 1980s this method was applied for…

Astrophysics · Physics 2009-11-13 Andras Pal , Aron Suli

An explicit second-order numerical method to integrate the isokinetic equations of motion is derived by fitting circular arcs through every three consecutive points of the discretized trajectory, so that the tangent and the curvature…

Chemical Physics · Physics 2018-11-01 Dimitri Laikov

The 3-level leapfrog time integration algorithm is an attractive choice for numerical relativity simulations since it is time-symmetric and avoids non-physical damping. In Newtonian problems without velocity dependent forces, this method…

General Relativity and Quantum Cosmology · Physics 2009-10-31 Kimberly C. B. New , Keith Watt , Charles W. Misner , Joan M. Centrella

In this note we approach the classical, Newtonian, gravitational $N$-body problem by mean of a new, original numerical integration method. After a short summary of the fundamental characteristics of the problem, including a sketch of some…

Computational Physics · Physics 2020-01-08 V. Parisi , R. Capuzzo-Dolcetta

Geometric integration theory can be employed when numerically solving ODEs or PDEs with constraints. In this paper, we present several one-step algorithms of various orders for ODEs on a collection of spheres. To demonstrate the versatility…

Numerical Analysis · Mathematics 2011-12-05 Debra Lewis , Nilima Nigam

We examine a variety of numerical methods that arise when considering dynamical systems in the context of physics-based simulations of deformable objects. Such problems arise in various applications, including animation, robotics, control…

Graphics · Computer Science 2021-08-19 Uri M. Ascher , Egor Larionov , Seung Heon Sheen , Dinesh K. Pai

In this paper we consider the problem of constructing numerical algorithms for approximating of convex compact bodies in d-dimensional Euclidean space by polytopes with any given accuracy. It is well known that optimal with respect to the…

Metric Geometry · Mathematics 2018-12-10 G. K. Kamenev

This paper deals with the numerical integration of Hamiltonian systems in which a stiff anharmonic potential causes highly oscillatory solution behavior with solution-dependent frequencies. The impulse method, which uses micro- and…

Numerical Analysis · Mathematics 2014-07-23 Christian Lubich , Daniel Weiss

A novel approach is presented for computing flexible body dynamics based on conventional structural dynamics models. This approach innovatively captures the rigid body motion component embedded within a flexible body's movement, generates…

Numerical Analysis · Mathematics 2025-10-29 Xiaobo Liu
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