On a modification of the molecular dynamics method

MaRDI QIDQ2999008zbMATH OpenFDO

Authors A. A. Belkin

Publication date 11 May 2011

zbMATH Keywords

hard-sphere mixturemolecular dynamics computer simulationmultifluid hydrodynamics

Mathematics Subject Classification ID

Three or more component flows (76T30) Transport processes in time-dependent statistical mechanics (82C70)

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(13)

• An improved algorithm for molecular dynamics simulation of rigid molecules
• A generalization of the molecular dynamics method for calculating quantum-mechanical means
• Improved algorithm for geometry optimisation using damped molecular dynamics
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• A proposed modification to the dynamic approach
• Cluster algorithm for hard spheres and related systems
• Analysis of an efficient algorithm for the hard-sphere problem
• Some Remarks on Preconditioning Molecular Dynamics
• Accelerated Molecular Statics Based on Atomic Inertia Effect
• A Perturbative Approach to Control Variates in Molecular Dynamics
• An improved version of the Green's function molecular dynamics method
• Modified force decomposition algorithms for calculating three-body interactions via molecular dynamics
• Algorithm optimization in molecular dynamics simulation

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