463 citations · 895 across the 3 of their papers we have counts for
3 papers
Comparative classical and ab initio Molecular Dynamics study of molten and glassy germanium dioxide
Michael Hawlitzky, Juergen Horbach, Simona Ispas +2
A Molecular Dynamics (MD) study of static and dynamic properties of molten and glassy germanium dioxide is presented. The interactions between the atoms are modelled by the classic…
Coexistence of tetrahedral and octahedral-like sites in amorphous phase change materials
S. Caravati, M. Bernasconi, T. D. Kuehne +2
Chalcogenide alloys are materials of interest for optical recording and non-volatile memories. We perform ab-initio molecular dynamics simulations aiming at shading light onto the…
An Efficient and Accurate Car-Parrinello-like Approach to Born-Oppenheimer Molecular Dynamics
Thomas D. Kühne, Matthias Krack, Fawzi R. Mohamed +1
We present a new method which combines Car-Parrinello and Born-Oppenheimer molecular dynamics in order to accelerate density functional theory based ab-initio simulations. Dependin…