Acceleration of diffusive molecular dynamics simulations through mean field approximation and subcycling time integration

•Two numerical methods are presented to accelerate DMD simulations.•The methods greatly reduce the computation time without much loss of accuracy.•The accelerated DMD model is capable of simulating long-term mass transport at atomistic length scales.•Demonstrated for the propagation of an atomically...

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Vydáno v:	Journal of computational physics Ročník 350; s. 470 - 492
Hlavní autoři:	Sun, X., Ariza, M.P., Ortiz, M., Wang, K.G.
Médium:	Journal Article
Jazyk:	angličtina
Vydáno:	Cambridge Elsevier Inc 01.12.2017 Elsevier Science Ltd
Témata:	Approximation ASTROPHYSICS, COSMOLOGY AND ASTRONOMY ATOMS CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS Computation Computational physics Computer simulation DIFFUSION EQUATIONS Diffusive molecular dynamics Embedded atom method Empirical equations Error correction Hydrogen Hydrogen diffusion Long-term processes MANY-BODY PROBLEM MATERIALS SCIENCE Mean field approximation MEAN-FIELD THEORY Molecular chains Molecular dynamics MOLECULAR DYNAMICS METHOD NONLINEAR PROBLEMS Numerical methods NUMERICAL SOLUTION Optimization Palladium Phase transformation PHASE TRANSFORMATIONS Propagation Random variables REST MASS SIMULATION Subcycling time integration Time integration Windows (intervals) Hydrogen diffusion Phase transformation Mean field approximation Long-term processes Diffusive molecular dynamics Subcycling time integration
ISSN:	0021-9991, 1090-2716
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