Efficient event-driven simulations of hard spheres

@article{Smallenburg2022EfficientES,
  title={Efficient event-driven simulations of hard spheres},
  author={Frank Smallenburg},
  journal={The European Physical Journal E},
  year={2022},
  volume={45}
}
  • F. Smallenburg
  • Published 4 January 2022
  • Computer Science
  • The European Physical Journal E
Hard spheres are arguably one of the most fundamental model systems in soft matter physics, and hence a common topic of simulation studies. Event-driven simulation methods provide an efficient method for studying the phase behavior and dynamics of hard spheres under a wide range of different conditions. Here, we examine the impact of several optimization strategies for speeding up event-driven molecular dynamics of hard spheres and present a light-weight simulation code that outperforms… 

References

SHOWING 1-10 OF 54 REFERENCES

Efficient equilibration of hard spheres with Newtonian event chains.

The core concepts of molecular dynamics and event chains are combined into a new algorithm involving Newtonian event chains that outperform other algorithms in the simulation of hard spheres and other hard particles.

Efficient algorithms for many-body hard particle molecular dynamics

This paper proposes a strategy--for the simulation of hard particle systems--that is efficient, memory saving, and easy to understand and to program, and it is seen that the proposed algorithm is efficient for a wide density range.

Simulating hard rigid bodies

Computer simulations of dense hard‐sphere systems

We present comprehensive results of large‐scale molecular dynamics and Monte Carlo simulations of systems of dense hard spheres at volume fraction φ along the disordered, metastable branch of the

DynamO: a free ${\cal O}$(N) general event‐driven molecular dynamics simulator

DynamO is presented, a general event‐driven simulation package, which displays the optimal ${\cal O}$(N) asymptotic scaling of the computational cost with the number of particles N, rather than the standard scaling found in most standard algorithms.

Crystal nucleation of hard spheres using molecular dynamics, umbrella sampling, and forward flux sampling: a comparison of simulation techniques.

This paper examines the crystal nucleation rate of hard spheres using molecular dynamics, forward flux sampling, and a Bennett-Chandler-type theory where the nucleation barrier is determined using umbrella sampling simulations, finding agreement between all the theoretically predicted nucleation rates.

Crystallization of hard spheres revisited. I. Extracting kinetics and free energy landscape from forward flux sampling.

Two different ways to reconstruct the free energy barriers from the sampled steady state probability distribution of cluster sizes without sampling the equilibrium distribution are described and tested.

Event-driven Brownian dynamics for hard spheres.

The authors discuss a general method for the overdamped Brownian dynamics of hard spheres, recently developed by one of the authors, and test the accuracy of the algorithm and its convergence for a number of analytically tractable test cases.
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