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
, Tavazza, F.
, Trautt, Z.
and Buarque, R.
Considerations for choosing and using force fields and interatomic potentials in materials science and engineering, Current Opinion in Solid State & Materials Science, [online], https://doi.org/10.1016/j.cossms.2013.10.001
(Accessed December 1, 2023)