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 framework of geometric algebra and shown to be mathematically equivalent to algorithm RATTLE. An application to molecular dynamics simulation of the one component plasma is briefly discussed.
We construct an explicit reversible symplectic integrator for the planar 3-body problem with zero angular momentum. We start with a Hamiltonian of the planar 3-body problem that is globally regularised and fully symmetry reduced. This Hamiltonian is a sum of 10 polynomials each of which can be integrated exactly, and hence a symplectic integrator is constructed. The performance of the integrator is examined with three numerical examples: The figure eight, the pythagorean orbit, and a periodic collision orbit.
A very simple explicit integrator for the rotational motion of rigid linear molecules is presented which can preserve the rigidity of the molecules without requiring any constraint force. The integrator is time-reversible and symplectic, thus preserving volume in phase space. It also conserves angular momentum. As expected, having all these virtues, it remains stable for large time-steps. Both the leap-frog and velocity-Verlet versions of the integrator are described. Since it features angular velocities explicitly, the integrator can be conveniently coupled to different thermostats. As a spec…
To distinguish between regular and chaotic orbits in Hamiltonian systems, the Global Symplectic Integrator (GSI) has been introduced, based on the symplectic integration of both Hamiltonian equations of motion and variational equations. In the present contribution, we show how to compute efficiently the MEGNO indicator jointly with the GSI. Moreover, we discuss the choice of symplectic integrator, in fact we point out that a particular attention has to be paid to the structure of the Hamiltonian system associated to the variational equations. The performances of our method is illustrated throu…
Numerical algorithms based on variational and symplectic integrators exhibit special features that make them promising candidates for application to general relativity and other constrained Hamiltonian systems. This paper lays part of the foundation for such applications. The midpoint rule for Hamilton's equations is examined from the perspectives of variational and symplectic integrators. It is shown that the midpoint rule preserves the symplectic form, conserves Noether charges, and exhibits excellent long--term energy behavior. The energy behavior is explained by the result, shown here, tha…
Many applications in computational physics that use numerical integrators based on splitting and composition can benefit from the development of optimized algorithms and from choosing the best ordering of terms. The cost in programming and execution time is minimal, while the performance improvements can be large.
Efficient fourth order symplectic integrators are proposed for numerical integration of separable Hamiltonian systems H(p,q)=T(p)+V(q). Symmetric splitting coefficients with five to nine stages are obtained by higher order decomposition of the simple harmonic oscillator. The performance of the methods is evaluated for various Hamiltonian systems: Integration errors are compared to those of acclaimed integrators composed by S. Blanes et al. (2013), W. Kahan et al. (1999) and H. Yoshida (1990). Numerical tests indicate that the integrators obtained in this paper perform significantly better than…
I show that the basic structure of symplectic integrators is governed by a theorem which states {\it precisely}, how symplectic integrators with positive coefficients cannot be corrected beyond second order. All previous known results can now be derived quantitatively from this theorem. The theorem provided sharp bounds on second-order error coefficients explicitly in terms of factorization coefficients. By saturating these bounds, one can derive fourth-order algorithms analytically with arbitrary numbers of operators.
We introduce a class of fourth order symplectic algorithms that are ideal for doing long time integration of gravitational few-body problems. These algorithms have only positive time steps, but require computing the force gradient in additional to the force. We demonstrate the efficiency of these Forward Symplectic Integrators by solving the circularly restricted three-body problem in the space-fixed frame where the force on the third body is explicitly time-dependent. These algorithms can achieve accuracy of Runge-Kutta, backward time step and corrector symplectic algorithms at step sizes fiv…
The structure of symplectic integrators up to fourth-order can be completely and analytical understood when the factorization (split) coefficents are related linearly but with a uniform nonlinear proportional factor. The analytic form of these {\it extended-linear} symplectic integrators greatly simplified proofs of their general properties and allowed easy construction of both forward and non-forward fourth-order algorithms with arbitrary number of operators. Most fourth-order forward integrators can now be derived analytically from this extended-linear formulation without the use of symbolic…
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 expansions. They are also less distorted than modified Hamiltonian of non-reversible algorithms. The analytical form for the modified angular frequency can be used to assess the phase error of any time-reversible algorithm.
Symplectic integrators separate a problem into parts that can be solved in isolation, alternately advancing these sub-problems to approximate the evolution of the complete system. Problems with a single, dominant mass can use mixed-variable symplectic (MVS) integrators that separate the problem into Keplerian motion of satellites about the primary, and satellite-satellite interactions. Here, we examine T+V algorithms where the problem is separated into kinetic T and potential energy V terms. T+V integrators are typically less efficient than MVS algorithms. This difference is reduced by using d…
Symplectic integrators that preserve the geometric structure of Hamiltonian flows and do not exhibit secular growth in energy errors are suitable for the long-term integration of N-body Hamiltonian systems in the solar system. However, the construction of explicit symplectic integrators is frequently difficult in general relativity because all variables are inseparable. Moreover, even if two analytically integrable splitting parts exist in a relativistic Hamiltonian, all analytical solutions are not explicit functions of proper time. Naturally, implicit symplectic integrators, such as the midp…
Forward time step integrators are splitting algorithms with only positive splitting coefficients. When used in solving physical evolution equations, these positive coefficients correspond to positive time steps. Forward algorithms are essential for solving time-irreversible equations that cannot be evolved using backward time steps. However, forward integrators are also better in solving time-reversible equations of classical dynamics by tracking as closely as possible the physical trajectory. This work compares in detail various forward and non-forward fourth-order integrators using three, fo…
While symplectic integration methods based on operator splitting are well established in many branches of science, high order methods for Hamiltonian systems that split in more than two parts have not been studied in great detail. Here, we present several high order symplectic integrators for Hamiltonian systems that can be split in exactly three integrable parts. We apply these techniques, as a practical case, for the integration of the disordered, discrete nonlinear Schroedinger equation (DDNLS) and compare their efficiencies. Three part split algorithms provide effective means to numericall…
We construct a symplectic integrator for non-separable Hamiltonian systems combining an extended phase space approach of Pihajoki and the symmetric projection method. The resulting method is semiexplicit in the sense that the main time evolution step is explicit whereas the symmetric projection step is implicit. The symmetric projection binds potentially diverging copies of solutions, thereby remedying the main drawback of the extended phase space approach. Moreover, our semiexplicit method is symplectic in the original phase space. This is in contrast to existing extended phase space integrat…
We examine a new 2nd order integrator recently found by Omelyan et al. The integration error of the new integrator measured in the root mean square of the energy difference, $\braΔH^2\ket^{1/2}$, is about 10 times smaller than that of the standard 2nd order leapfrog (2LF) integrator. As a result, the step size of the new integrator can be made about three times larger. Taking into account a factor 2 increase in cost, the new integrator is about 50% more efficient than the 2LF integrator. Integrating over positions first, then momenta, is slightly more advantageous than the reverse. Further par…
We show that when time-reversible symplectic algorithms are used to solve periodic motions, the energy error after one period is generally two orders higher than that of the algorithm. By use of correctable algorithms, we show that the phase error can also be eliminated two orders higher than that of the integrator. The use of fourth order forward time step integrators can result in sixth order accuracy for the phase error and eighth accuracy in the periodic energy. We study the 1-D harmonic oscillator and the 2-D Kepler problem in great details, and compare the effectiveness of some recent fo…
Direct N-body simulations and symplectic integrators are effective tools to study the long-term evolution of planetary systems. The Wisdom-Holman (WH) integrator in particular has been used extensively in planetary dynamics as it allows for large timesteps at good accuracy. One can extend the WH method to achieve even higher accuracy using several different approaches. In this paper we survey integrators developed by Wisdom et al. (1996), Laskar & Robutel (2001, and Blanes et al. (2013). Since some of these methods are harder to implement and not as readily available to astronomers compared to…
In recent publications, the construction of explicit symplectic integrators for Schwarzschild and Kerr type spacetimes is based on splitting and composition methods for numerical integrations of Hamiltonians or time-transformed Hamiltonians associated with these spacetimes. Such splittings are not unique but have various choices. A Hamiltonian describing the motion of charged particles around the Schwarzschild black hole with an external magnetic field can be separated into three, four and five explicitly integrable parts. It is shown through numerical tests of regular and chaotic orbits that …
We present a novel hierarchical formulation of the fourth-order forward symplectic integrator and its numerical implementation in the GPU-accelerated direct-summation N-body code FROST. The new integrator is especially suitable for simulations with a large dynamical range due to its hierarchical nature. The strictly positive integrator sub-steps in a fourth-order symplectic integrator are made possible by computing an additional gradient term in addition to the Newtonian accelerations. All force calculations and kick operations are synchronous so the integration algorithm is manifestly momentu…
In previous papers, explicit symplectic integrators were designed for nonrotating black holes, such as a Schwarzschild black hole. However, they fail to work in the Kerr spacetime because not all variables can be separable, or not all splitting parts have analytical solutions as explicit functions of proper time. To cope with this difficulty, we introduce a time transformation function to the Hamiltonian of Kerr geometry so as to obtain a time-transformed Hamiltonian consisting of five splitting parts, whose analytical solutions are explicit functions of the new coordinate time. The chosen tim…
We present FANTASY (Finally A Numerical Trajectory Algorithm both Straightforward and sYmplectic), a user-friendly, open-source symplectic geodesic integrator written in Python. FANTASY is designed to work "out-of-the-box" and does not require anything from the user aside from the metric and the initial conditions for the geodesics. FANTASY efficiently computes derivatives up to machine precision using automatic differentiation, allowing the integration of geodesics in arbitrary space(times) without the need for the user to manually input Christoffel symbols or any other metric derivatives. Fu…
We show that the method of splitting the operator ${\rm e}^{ε(T+V)}$ to fourth order with purely positive coefficients produces excellent algorithms for solving the time-dependent Schrödinger equation. These algorithms require knowing the potential and the gradient of the potential. One 4th order algorithm only requires four Fast Fourier Transformations per iteration. In a one dimensional scattering problem, the 4th order error coefficients of these new algorithms are roughly 500 times smaller than fourth order algorithms with negative coefficient, such as those based on the traditional Ruth-F…
The gravitational $N$-body problem, which is fundamentally important in astrophysics to predict the motion of $N$ celestial bodies under the mutual gravity of each other, is usually solved numerically because there is no known general analytical solution for $N>2$. Can an $N$-body problem be solved accurately by a neural network (NN)? Can a NN observe long-term conservation of energy and orbital angular momentum? Inspired by Wistom & Holman (1991)'s symplectic map, we present a neural $N$-body integrator for splitting the Hamiltonian into a two-body part, solvable analytically, and an interact…
Variational symplectic algorithms have recently been developed for carrying out long-time simulation of charged particles in magnetic fields. As a direct consequence of their derivation from a discrete variational principle, these algorithms have very good long-time energy conservation, as well as exactly preserving discrete momenta. We present stability results for these algorithms, focusing on understanding how explicit variational integrators can be designed for this type of system. It is found that for explicit algorithms an instability arises because the discrete symplectic structure does…
Two-beam coupling within the field of nonlinear optics, which transfers energy from one light beam to the other under certain conditions, has received considerable attention in inertial confinement fusion (ICF) and plasma optics. To evaluate the coupling dynamics precisely, we modeled this process with full-wave coupled Schrodinger equations (CSEs) and a nonlinear refractive index. We found that the CSEs constituted a Hamiltonian system and proposed an arbitrary higher-order explicit symplectic algorithm to solve the CSEs numerically. The numerical results given by the developed BEAM code show…
In a previous paper, second- and fourth-order explicit symplectic integrators were designed for a Hamiltonian of the Schwarzschild black hole. Following this work, we continue to trace the possibility of the construction of explicit symplectic integrators for a Hamiltonian of charged particles moving around a Reissner-Nordstrom black hole with an external magnetic field. Such explicit symplectic methods are still available when the Hamiltonian is separated into five independently integrable parts with analytical solutions as explicit functions of proper time. Numerical tests show that the prop…
Symplectic integrators offer many advantages for the numerical solution of Hamiltonian differential equations, including bounded energy error and the preservation of invariant sets. Two of the central Hamiltonian systems encountered in plasma physics --- the flow of magnetic field lines and the guiding center motion of magnetized charged particles --- resist symplectic integration by conventional means because the dynamics are most naturally formulated in non-canonical coordinates, i.e., coordinates lacking the familiar $(q, p)$ partitioning. Recent efforts made progress toward non-canonical s…
We give a possible splitting method to a Hamiltonian for the description of charged particles moving around the Reissner-Nordstrom-(anti)-de Sitter black hole with an external magnetic field. This Hamiltonian can be separated into six analytical solvable pieces, whose solutions are explicit functions of proper time. In this case, second- and fourth-order explicit symplectic integrators are easily available. They exhibit excellent long-term behavior in maintaining the boundness of Hamiltonian errors regardless of ordered or chaotic orbits if appropriate step-sizes are chosen. Under some circums…
In a recent work of Wu, Wang, Sun and Liu, a second-order explicit symplectic integrator was proposed for the integrable Kerr spacetime geometry. It is still suited for simulating the nonintegrable dynamics of charged particles moving around the Kerr black hole embedded in an external magnetic field. Its successful construction is due to the contribution of a time transformation. The algorithm exhibits a good long-term numerical performance in stable Hamiltonian errors and computational efficiency. As its application, the dynamics of order and chaos of charged particles is surveyed. In some ci…
WHFast: A fast and unbiased implementation of a symplectic Wisdom-Holman integrator for long term gravitational simulations
University of Toronto at Scarborough（多伦多大学士嘉堡校区）；University of Toronto（多伦多大学）；Canadian Institute for Theoretical Astrophysics（加拿大理论天体物理研究所）；Centre for Planetary Sciences（行星科学中心）
A vector field splitting approach is discussed for the systematic derivation of numerical propagators for deterministic dynamics. Based on the formalism, a class of numerical integrators for Langevin dynamics are presented for single and multiple timestep algorithms.
We present the symplectic algorithm in the Lagrangian formalism for the Hamiltonian systems by virtue of the noncommutative differential calculus with respect to the discrete time and the Euler--Lagrange cohomological concepts. We also show that the trapezoidal integrator is symplectic in certain sense.
We implement several symplectic integrators, which are based on two part splitting, for studying the chaotic behavior of one- and two-dimensional disordered Klein-Gordon lattices with many degrees of freedom and investigate their numerical performance. For this purpose, we perform extensive numerical simulations by considering many different initial energy excitations and following the evolution of the created wave packets in the various dynamical regimes exhibited by these models. We compare the efficiency of the considered integrators by checking their ability to correctly reproduce several …
Energy-correction method is proposed as an addition to mainstream integrators for equations of motion of systems of classical spins. This solves the problem of non-conservation of energy in long computations and makes mainstream integrators competitive with symplectic integrators for spin systems that for different-site interactions conserve the energy explicitly. The proposed method is promising for spin systems with single-site interactions for which symplectic integrators do not conserve energy and thus have no edge against mainstream integrators. From the energy balance in the spin system …
Compared to other symplectic integrators (the Wisdom and Holman map and its higher order generalizations) that also take advantage of the hierarchical nature of the motion of the planets around the central star, our methods require solving implicit equations at each time-step. We claim that, despite this disadvantage, FCIRK16 is more efficient than explicit symplectic integrators for high precision simulations thanks to: (i) its high order of precision, (ii) its easy parallelization, and (iii) its efficient mixed-precision implementation which reduces the effect of round-off errors. In additio…
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 called {\em global symplectic integrator}. In particular, the proposed method allows us to recover the correct orbits character with very large integration time steps, small energy losses and short CPU times. To illustrate the numerical performances of the global symplectic integrator we will apply it to two well-known and widely studied problems: the Hénon-H…
This article considers Hamiltonian mechanical systems with potential functions admitting jump discontinuities. The focus is on accurate and efficient numerical approximations of their solutions, which will be defined via the laws of reflection and refraction. Despite of the success of symplectic integrators for smooth mechanical systems, their construction for the discontinuous ones is nontrivial, and numerical convergence order can be impaired too. Several rather-usable numerical methods are proposed, including: a first-order symplectic integrator for general problems, a third-order symplecti…
Symplectic integrators for Hamiltonian systems have been quite successful for studying few-body dynamical systems. These integrators are frequently derived using a formalism built on symplectic maps. There have been recent efforts to extend the symplectic approach to plasmas, which have focused primarily on discrete Lagrangian mechanics. In this paper, we derive a a symplectic electromagnetic macroparticle algorithm using the map formalism. The resulting algorithm is designed to prevent numerical instabilities such as numerical Čerenkov, which result from incorrect dispersion relations for the…
From efficient symplectic exponentiation of matrices to symplectic integration of high-dimensional Hamiltonian systems with slowly varying quadratic stiff potentials
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 Cartesian equations of motions under normal mode representation and preserving the holonomic constraints by iterations. It is illustrated that the trigonometric method can preserve the symplectic structure and time-reversibility, and its near-conservation of Hamiltonian is analyzed in the framework of modulated Fourier expansion analysis. Numerical examples illu…
Ehrenfest dynamics is a useful approximation for ab initio mixed quantum-classical molecular dynamics that can treat electronically nonadiabatic effects. Although a severe approximation to the exact solution of the molecular time-dependent Schrödinger equation, Ehrenfest dynamics is symplectic, time-reversible, and conserves exactly the total molecular energy as well as the norm of the electronic wavefunction. Here, we surpass apparent complications due to the coupling of classical nuclear and quantum electronic motions and present efficient geometric integrators for "representation-free" Ehre…
