463 citations · 895 across the 3 of their papers we have counts for
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cond-mat.mtrl-sci2007★ 406 cited
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…
cond-mat.mtrl-sci2006★ 463 cited
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…