18.8k citations · 40.6k across the 108 of their papers we have counts for
9 papers · 1 filter
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…
Equilibrium free energies from non-equilibrium metadynamics
Giovanni Bussi, Alessandro Laio, Michele Parrinello
In this paper we propose a new formalism to map history-dependent metadynamics in a Markovian process. We apply this formalism to a model Langevin dynamics and determine the equili…
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…
Stochastic thermostats: comparison of local and global schemes
Giovanni Bussi, Michele Parrinello
We show that a recently introduced stochastic thermostat [J. Chem. Phys. 126 (2007) 014101] can be considered as a global version of the Langevin thermostat. We compare the global…