Classical interaction potentials for diverse materials from ab initio data: a review of potfit

  title={Classical interaction potentials for diverse materials from ab initio data: a review of potfit},
  author={Peter Brommer and Alexander V. Kiselev and Daniel Schopf and Philipp Beck and Johannes Roth and Hans-Rainer Trebin},
  journal={arXiv: Materials Science},
Force matching is an established technique to generate effective potentials for molecular dynamics simulations from first-principles data. This method has been implemented in the open source code potfit. Here, we present a review of the method and describe the main features of the code. Particular emphasis is placed on the features added since the initial release: interactions represented by analytical functions, differential evolution as optimization method, and a greatly extended set of… Expand

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