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



Chandler A. Becker, Francesca M. Tavazza, Zachary T. Trautt, Robert A. Buarque de Macedo


Atomistic simulations are increasingly important in scientific and engineering application. However, the chosen potential affects the simulation answer, sometimes significantly. Here we give some examples of this dependence and outline a set of considerations in the use of force fields, also known as interatomic potentials, that we hope will help user and the wider simulation community better judge the force fields themselves and results derived from their use.
Current Opinion in Solid State & Materials Science


Interatomic potential, force field, atomistic simulation, molecular simulation
Created October 31, 2013, Updated November 10, 2018