Related papers: A new timestep criterion for N-body simulations
We present non-convex maximal dissipation principle (NMDP), a time integration scheme for articulated bodies with simultaneous contacts. Our scheme resolves contact forces via the maximal dissipation principle (MDP). Prior MDP solvers…
Molecular dynamics (MD) simulations are useful in obtaining thermodynamic and kinetic properties of bio-molecules but are limited by the timescale barrier, i.e., we may be unable to efficiently obtain properties because we need to run…
The integration time step is a critical determinant of performance in molecular dynamics simulations, governing the trade-off between speed and fidelity. Although 2 fs remains the standard in atomistic biomolecular simulations, the push for…
Gravitational scattering of small bodies (planetesimals) by a planet remains a fundamental problem in celestial mechanics. It is traditionally modeled within the circular restricted three-body problem (CR3BP), where individual particle…
Ordinary Differential Equations are widespread tools to model chemical, physical, biological process but they usually rely on parameters which are of critical importance in terms of dynamic and need to be estimated directly from the data.…
We investigate the range of applicability of a model for the real-space power spectrum based on N-body dynamics and a (quadratic) Lagrangian bias expansion. This combination uses the highly accurate particle displacements that can be…
Computer experiments with quantitative and qualitative inputs are widely used to study many scientific and engineering processes. Much of the existing work has focused on design and modeling or process optimization for such experiments.…
Large-scale cosmological simulations are an indispensable tool for modern cosmology. To enable model-space exploration, fast and accurate predictions are critical. In this paper, we show that the performance of such simulations can be…
We report an accessible and robust tool for evaluating the effects of Coulomb collisions on a test particle in a plasma that obeys Maxwell-J\"uttner statistics. The implementation is based on the Beliaev-Budker collision integral which…
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 the simulation of biological molecules, it is customary to impose constraints on the fastest degrees of freedom to increase the time step. The evaluation of the involved constraint forces must be performed in an efficient manner, for…
The discovery of interstellar interlopers such as 1I/`Oumuamua, 2I/Borisov, and 3I/ATLAS have highlighted the necessity of understanding the dynamical pathways that eject small bodies from planetary systems into hyperbolic trajectories. In…
Over the course of the recent decades, $N$-body simulations have become a standard tool for quantifying the gravitational perturbations that ensue in planet-forming disks. Within the context of such simulations, massive non-central bodies…
Xiao and Qin [Computer Physics Comm., 265:107981, 2021] recently proposed a remarkably simple modification of the Boris algorithm to compute the guiding centre of the highly oscillatory motion of a charged particle with step sizes that are…
The time-symmetric block time--step (TSBTS) algorithm is a newly developed efficient scheme for $N$--body integrations. It is constructed on an era-based iteration. In this work, we re-designed the TSBTS integration scheme with dynamically…
We present a hybrid a-priori/a-posteriori goal oriented error estimator for a combination of dynamic iteration-based solution of ordinary differential equations discretized by finite elements. Our novel error estimator combines estimates…
Modeling self-gravity of collisionless fluids (e.g. ensembles of dark matter, stars, black holes, dust, planetary bodies) in simulations is challenging and requires some force softening. It is often desirable to allow softenings to evolve…
We propose new local error estimators for splitting and composition methods. They are based on the construction of lower order schemes obtained at each step as a linear combination of the intermediate stages of the integrator, so that the…
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…
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,…