title: Kepler Predictor-Corrector Algorithm: Scattering Dynamics with One-Over-R Singular Potentials.
abstract: An accurate and efficient algorithm for dynamics simulations of particles with attractive 1/r singular potentials is introduced. The method is applied to semiclassical dynamics simulations of electron-proton scattering processes in the Wigner-transform time-dependent picture, showing excellent agreement with full quantum dynamics calculations. Rather than avoiding the singularity problem by using a pseudopotential, the algorithm predicts the outcome of close-encounter two-body collisions for the true 1/r potential by solving the Kepler problem analytically and corrects the trajectory for multiscattering with other particles in the system by using standard numerical techniques (e.g., velocity Verlet, or Gear Predictor corrector algorithms). The resulting integration is time-reversal symmetric and can be applied to the general multibody dynamics problem featuring close encounters as occur in electron-ion scattering events, in particle-antiparticle dynamics, as well as in classical simulations of charged interstellar gas dynamics and gravitational celestial mechanics.
authors.affiliation: Department of Chemistry, Yale University , P.O. Box 208107, New Haven, Connecticut 06520-8107, United States.
authors.forename: Andreas
authors.initials: A
authors.lastname: Markmann
authors.affiliation: Center for Applied Scientific Computing and B-Division, Lawrence Livermore National Laboratory , P.O. Box 808, Livermore, California, United States.
authors.forename: Frank
authors.initials: F
authors.lastname: Graziani
authors.affiliation: Department of Chemistry, Yale University , P.O. Box 208107, New Haven, Connecticut 06520-8107, United States.
authors.forename: Victor S
authors.initials: VS
authors.lastname: Batista