Comparative classical and ab initio Molecular Dynamics study of molten and glassy germanium dioxide

  title={Comparative classical and ab initio Molecular Dynamics study of molten and glassy germanium dioxide},
  author={Michael Hawlitzky and Juergen Horbach and Simona Ispas and Matthias Krack and Kurt Binder},
  journal={Journal of Physics: Condensed Matter},
A molecular dynamics (MD) study of the static and dynamic properties of molten and glassy germanium dioxide is presented. The interactions between the atoms are modeled by the classical pair potential proposed by Oeffner and Elliott (OE) (1998 Phys. Rev. B 58 14791). We compare our results to experiments and previous simulations. In addition, an 'ab initio' method, the so-called Car–Parrinello molecular dynamics (CPMD), is applied to check the accuracy of the structural properties, as obtained… 
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  • G. Gutiérrez, J. Rogan
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