463 citations · 463 across the 1 of their papers we have counts for
3 papers
An efficient and accurate decomposition of the Fermi operator
Michele Ceriotti, Thomas Kuehne, Michele Parrinello
We present a method to compute the Fermi function of the Hamiltonian for a system of independent fermions, based on an exact decomposition of the grand-canonical potential. This sc…
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…