A complexity O(1) priority queue for event driven molecular dynamics simulations

DOI10.1016/J.JCP.2006.06.042MaRDI QIDQ870573zbMATH OpenOpenAlexFDO

Authors Gerald Paul

Publication date 13 March 2007

Published in Journal of Computational Physics (Search for Journal in Brave)

Full work available at URL https://arxiv.org/abs/physics/0606226

zbMATH Keywords

molecular dynamicspriority queue

Mathematics Subject Classification ID

Abstract: We propose and implement a priority queue suitable for use in event driven molecular dynamics simulations. All operations on the queue take on average O(1) time per collision. In comparison, previously studied queues for event driven molecular dynamics simulations require O(log $N$) time per collision for systems of $N$ particles.

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Cited in

(9)

• A combined event-driven/time-driven molecular dynamics algorithm for the simulation of shock waves in rarefied gases
• Event-driven molecular dynamics in parallel.
• Event-driven molecular dynamics simulation of hard-sphere gas flows in microchannels
• Modelling inelastic granular media using dynamical density functional theory
• Sinusoidal shaking in event-driven simulations
• Ladder queue: an O(1) priority queue structure for large-scale discrete event simulation
• An efficient implementation of the robust tabu search heuristic for sparse quadratic assignment problems
• Parallel discrete molecular dynamics simulation with speculation and in-order commitment
• Application of event-driven molecular dynamics approach to rarefied gas dynamics problems

Describes a project that uses

Uses Software

• heapsort

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