164 citations · 190 across the 3 of their papers we have counts for
3 papers
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…
Ab initio study of the vibrational properties of crystalline TeO2: The alpha, beta, and gamma phases
Michele Ceriotti, Fabio Pietrucci, Marco Bernasconi
Based on density functional perturbation theory, we have studied the vibrational properties of three crystalline phases of tellurium dioxide: paratellurite alpha-TeO2, tellurite be…