Considerations for choosing and using force fields and interatomic potentials in materials science and engineering

Current Opinion in Solid State and Materials Science(2013)

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摘要
•The choice of force field, or interatomic potential, can affect simulation results.•Examples are given to show how results can vary with choice of force field.•Suggestions are given for users to select and appropriately use force fields.•Particular attention is paid to the importance of accurate force field representations.
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关键词
Force fields,Interatomic potentials,Molecular simulation,Atomistic simulation
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