Code interoperability extends the scope of quantum simulations

  title={Code interoperability extends the scope of quantum simulations},
  author={Marco Govoni and Jonathan K. Whitmer and Juan J. de Pablo and François Gygi and Giulia Galli},
  journal={npj Computational Materials},
The functionality of many materials is critically dependent on the integration of dissimilar components and on the interfaces that arise between them. The description of such heterogeneous components requires the development and deployment of first principles methods, coupled to appropriate dynamical descriptions of matter and advanced sampling techniques, in order to capture all the relevant length and time scales of importance to the materials’ performance. It is thus essential to build… 
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