463 citations · 508 across the 2 of their papers we have counts for
2 papers
cond-mat.mtrl-sci2008★ 45 cited
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…
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…