Algorithm optimization in molecular dynamics simulation

DOI10.1016/J.CPC.2007.05.009MaRDI QIDQ710156zbMATH OpenOpenAlexFDO

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

zbMATH Keywords

optimizationalgorithmmolecular dynamicsneighbor list

Mathematics Subject Classification ID

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Cites work

• scientific article; zbMATH DE number 46777 (Why is no real title available?)
• A multiple-heaps algorithm for parallel simulation of collision systems
• Efficient parallel algorithms for molecular dynamics simulations
• Faster neighbour list generation using a novel lattice vector representation

Cited in

(11)

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

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