Algorithm optimization in molecular dynamics simulation

DOI10.1016/J.CPC.2007.05.009zbMATH Open1196.82111OpenAlexW2071779674MaRDI QIDQ710156FDOQ710156

Authors: Di-Bao Wang, Fei-Bin Hsiao, Cheng-Hsin Chuang, Yung-Chun Lee 

Publication date: 18 October 2010

Published in: Computer Physics Communications (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1016/j.cpc.2007.05.009

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zbMATH Keywords

optimizationalgorithmmolecular dynamicsneighbor list

Mathematics Subject Classification ID

Cites Work

• Title not available (Why is that?)
• Faster neighbour list generation using a novel lattice vector representation
• A multiple-heaps algorithm for parallel simulation of collision systems
• Efficient parallel algorithms for molecular dynamics simulations

Cited In (11)

• Comparison research on the neighbor list algorithms: Verlet table and linked-cell
• An improved algorithm for molecular dynamics simulation of rigid molecules
• Efficiency of linked cell algorithms
• An efficient linked list for molecular simulations on a spherical surface
• On a modification of the molecular dynamics method
• Multiple time step molecular dynamics simulation for interaction between dislocations and grain boundaries
• Cell List algorithms for nonequilibrium molecular dynamics
• Post-processing interstitialcy diffusion from molecular dynamics simulations
• An optimized algorithm for molecular dynamics simulation of large-scale systems
• ACCELERATING CONVERGENCE OF MOLECULAR DYNAMICS-BASED STRUCTURAL RELAXATION
• Improved algorithm for geometry optimisation using damped molecular dynamics

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