Related papers: Time-Reversible, Symplectic, Angular Velocity Base…
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…
The evolution of any factorized time-reversible symplectic integrators, when applied to the harmonic oscillator, can be exactly solved in a closed form. The resulting modified Hamiltonians demonstrate the convergence of the Lie series…
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…
We present a reversible and symplectic algorithm called ROLL, for integrating the equations of motion in molecular dynamics simulations of simple fluids on a hypersphere $\mathcal{S}^d$ of arbitrary dimension $d$. It is derived in the…
Elegant integration schemes of second and fourth order for simulations of rigid body systems are presented which treat translational and rotational motion on the same footing. This is made possible by a recent implementation of the exact…
The kinetic term of the $N$-body Hamiltonian system defined on the surface of the sphere is non-separable. As a result, standard explicit symplectic integrators are inapplicable. We exploit an underlying hierarchy in the structure of the…
We develop an explicit, second-order, variational time integrator for full body dynamics that preserves the momenta of the continuous dynamics, such as linear and angular momenta, and exhibits near-conservation of total energy over…
A new method is proposed for integrating the equations of motion of an elastic filament. In the standard finite-difference and finite-element formulations the continuum equations of motion are discretized in space and time, but it is then…
Recently, several femtosecond laser techniques have been developed that are capable of bringing gas molecules to extremely fast rotation in a very short time, while keeping their translational motion intact and relatively slow. We…
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…
A class of trigonometric integrator is proposed for the constrained ring polymer Hamiltonian dynamics, arising from the path integral molecular dynamics. The integrator is formulated by the composition of flows, thereby integrating the…
In condensed matter physics, particularly in perovskite materials, the rotational motion of molecules and ions is associated with important issues such as ion conduction mechanism. Constrained Molecular Dynamics (MD) simulations offer a…
In this work, we utilize discrete geometric mechanics to derive a 2nd-order variational integrator so as to simulate rigid body dynamics. The developed integrator is to simulate the motion of a free rigid body and a quad-rotor. We…
We develop a numerical scheme for the Kepler problem that preserves exactly all first integrals: angular momentum, total energy, and the Laplace-Runge-Lenz vector. This property ensures that orbital trajectories retain their precise shape…
Conservative symmetric second-order one-step integrators are derived using the Discrete Multiplier Method for a family of vortex-blob models approximating the incompressible Euler's equations on the plane. Conservative properties and second…
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…
This paper formulates variational integrators for finite element discretizations of deformable bodies with heat conduction in the form of finite speed thermal waves. The cornerstone of the construction consists in taking advantage of the…
Dynamic simulation of elastic bodies is a longstanding task in engineering and computer graphics. In graphics, numerical integrators like implicit Euler and BDF2 are preferred due to their stability at large time steps, but they tend to…
This paper investigates the equations of motion for a relativistic charged particle in a general magnetic field. By reformulating the dynamics in four-dimensional spacetime and separating the linear and nonlinear parts, we construct an…
We present a new implicit asymptotic preserving time integration scheme for charged-particle orbit computation in arbitrary electromagnetic fields. The scheme is built on the Crank-Nicolson integrator and continues to recover full-orbit…