dynasor —A Tool for Extracting Dynamical Structure Factors and Current Correlation Functions from Molecular Dynamics Simulations

@article{Fransson2020dynasor,
  title={dynasor
 —A Tool for Extracting Dynamical Structure Factors and Current Correlation Functions from Molecular Dynamics Simulations},
  author={Erik Fransson and Mattias Slabanja and Paul Erhart and G{\"o}ran Wahnstr{\"o}m},
  journal={arXiv: Materials Science},
  year={2020}
}
Perturbative treatments of the lattice dynamics are widely successful for many crystalline materials, their applicability is, however, limited for strongly anharmonic systems, metastable crystal structures and liquids. The full dynamics of these systems can, however, be accessed via molecular dynamics (MD) simulations using correlation functions, which includes dynamical structure factors providing a direct bridge to experiment. To simplify the analysis of correlation functions, here the… 
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