820 citations · 12k across the 115 of their papers we have counts for
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Langevin equation with colored noise for constant-temperature molecular dynamics simulations
Michele Ceriotti, Giovanni Bussi, Michele Parrinello
We discuss the use of a Langevin equation with a colored (correlated) noise to perform constant-temperature molecular dynamics simulations. Since the equations of motion are linear…
A hybrid approach to Fermi operator expansion
Michele Ceriotti, Thomas D. Kühne, Michele Parrinello
In a recent paper we have suggested that the finite temperature density matrix can be computed efficiently by a combination of polynomial expansion and iterative inversion techniqu…
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…
Impact-driven effects in thin-film growth: steering and transient mobility at the Ag(110) surface
Michele Ceriotti, Riccardo Ferrando, Francesco Montalenti
Low-energy atomic impacts on the Ag(110) surface are investigated by molecular dynamics simulations based on reliable many-body semiempirical potentials. Trajectory deflections (st…
Conjugate gradient heatbath for ill-conditioned actions
Michele Ceriotti, Giovanni Bussi, Michele Parrinello
We present a method for performing sampling from a Boltzmann distribution of an ill-conditioned quadratic action. This method is based on heatbath thermalization along a set of con…
Diffusion and desorption of SiH3 on hydrogenated H:Si(100)-(2x1) from first principles
Michele Ceriotti, Marco Bernasconi
We have studied diffusion pathways of a silyl radical adsorbed on the hydrogenated Si (100)-(2x1) surface by density-functional theory. The process is of interest for the growth of…