Exact evolution of time-reversible symplectic integrators and their phase error for the harmonic oscillator

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.Comment: Submitted to Phys. Lett. A, Six Pages two Column

Solution of the Young-Laplace equation for three particles

This paper presents the solution to the liquid bridge profile formed between three equally sized spherical primary particles. The particles are equally separated, with sphere centres located on the vertices of an equilateral triangle. Equations for the problem are derived and solved numerically for given constant mean curvature H0, contact angle , and inter-particle separation distance S. The binding force between particles is calculated and plotted as a function of liquid bridge volume for a particular example. Agreement with experiment is provided

Quantum Statistical Calculations and Symplectic Corrector Algorithms

The quantum partition function at finite temperature requires computing the trace of the imaginary time propagator. For numerical and Monte Carlo calculations, the propagator is usually split into its kinetic and potential parts. A higher order splitting will result in a higher order convergent algorithm. At imaginary time, the kinetic energy propagator is usually the diffusion Greens function. Since diffusion cannot be simulated backward in time, the splitting must maintain the positivity of all intermediate time steps. However, since the trace is invariant under similarity transformations of the propagator, one can use this freedom to "correct" the split propagator to higher order. This use of similarity transforms classically give rises to symplectic corrector algorithms. The split propagator is the symplectic kernel and the similarity transformation is the corrector. This work proves a generalization of the Sheng-Suzuki theorem: no positive time step propagators with only kinetic and potential operators can be corrected beyond second order. Second order forward propagators can have fourth order traces only with the inclusion of an additional commutator. We give detailed derivations of four forward correctable second order propagators and their minimal correctors.Comment: 9 pages, no figure, corrected typos, mostly missing right bracket

Geodesics on Lie groups: Euler equations and totally geodesic subgroup

The geodesic motion on a Lie group equipped with a left or right invariant Riemannian metric is governed by the Euler-Arnold equation. This paper investigates conditions on the metric in order for a given subgroup to be totally geodesic. Results on the construction and characterisation of such metrics are given. The setting works both in the classical nite dimensional case, and in the category of in nite dimensional Fr echet Lie groups, in which di eomorphism groups are included. Using the framework we give new examples of both nite and in nite dimensional totally geodesic subgroups. In particular, based on the cross helicity, we construct right invariant metrics such that a given subgroup of exact volume preserving di eomorphisms is totally geodesic. The paper also gives a general framework for the representation of Euler-Arnold equations in arbitrary choice of dual pairing

Higher-order splitting algorithms for solving the nonlinear Schr\"odinger equation and their instabilities

Since the kinetic and the potential energy term of the real time nonlinear Schr\"odinger equation can each be solved exactly, the entire equation can be solved to any order via splitting algorithms. We verified the fourth-order convergence of some well known algorithms by solving the Gross-Pitaevskii equation numerically. All such splitting algorithms suffer from a latent numerical instability even when the total energy is very well conserved. A detail error analysis reveals that the noise, or elementary excitations of the nonlinear Schr\"odinger, obeys the Bogoliubov spectrum and the instability is due to the exponential growth of high wave number noises caused by the splitting process. For a continuum wave function, this instability is unavoidable no matter how small the time step. For a discrete wave function, the instability can be avoided only for \dt k_{max}^2{<\atop\sim}2 \pi, where $k_{max}=\pi/\Delta x$.Comment: 10 pages, 8 figures, submitted to Phys. Rev.

Any-order propagation of the nonlinear Schroedinger equation

We derive an exact propagation scheme for nonlinear Schroedinger equations. This scheme is entirely analogous to the propagation of linear Schroedinger equations. We accomplish this by defining a special operator whose algebraic properties ensure the correct propagation. As applications, we provide a simple proof of a recent conjecture regarding higher-order integrators for the Gross-Pitaevskii equation, extend it to multi-component equations, and to a new class of integrators.Comment: 10 pages, no figures, submitted to Phys. Rev.