Efficient equilibration of hard spheres with Newtonian event chains

Journal article

Publication Details

Author(s): Klement M, Engel M
Journal: Journal of Chemical Physics
Publication year: 2019
Volume: 150
Journal issue: 17
ISSN: 0021-9606
eISSN: 1089-7690


An important task in the simulation of hard spheres and other hard particles is structure prediction via equilibration. Event-driven molecular dynamics is efficient because its Newtonian dynamics equilibrates fluctuations with the speed of sound. Monte Carlo simulation is efficient if performed with correlated position updates in event chains. Here, we combine the core concepts of molecular dynamics and event chains into a new algorithm involving Newtonian event chains. Measurements of the diffusion coefficient, nucleation rate, and melting speed demonstrate that Newtonian event chains outperform other algorithms. Newtonian event chains scale well to large systems and can be extended to anisotropic hard particles without approximations.

FAU Authors / FAU Editors

Engel, Michael Prof. Dr.
Lehrstuhl für Multiscale Simulation of Particulate Systems
Klement, Marco
Juniorprofessur für Modellierung von Selbstorganisationsprozessen

How to cite

Klement, M., & Engel, M. (2019). Efficient equilibration of hard spheres with Newtonian event chains. Journal of Chemical Physics, 150(17). https://dx.doi.org/10.1063/1.5090882

Klement, Marco, and Michael Engel. "Efficient equilibration of hard spheres with Newtonian event chains." Journal of Chemical Physics 150.17 (2019).


Last updated on 2019-02-08 at 09:03