18.8k citations · 25.9k across the 10 of their papers we have counts for
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Nuclear quantum effects in solids using a colored-noise thermostat
Michele Ceriotti, Giovanni Bussi, Michele Parrinello
We present a method, based on a non-Markovian Langevin equation, to include quantum corrections to the classical dynamics of ions in a quasi-harmonic system. By properly fitting th…
Isothermal-isobaric molecular dynamics using stochastic velocity rescaling
Giovanni Bussi, Tatyana Zykova-Timan, Michele Parrinello
The authors present a new molecular dynamics algorithm for sampling the isothermal-isobaric ensemble. In this approach the velocities of all particles and volume degrees of freedom…
Optimal Langevin modelling of out-of-equilibrium molecular dynamics simulations
Cristian Micheletti, Giovanni Bussi, Alessandro Laio
We introduce a scheme for deriving an optimally-parametrised Langevin dynamics of few collective variables from data generated in molecular dynamics simulations. The drift and the…
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…
Canonical sampling through velocity-rescaling
Giovanni Bussi, Davide Donadio, Michele Parrinello
We present a new molecular dynamics algorithm for sampling the canonical distribution. In this approach the velocities of all the particles are rescaled by a properly chosen random…
Well-Tempered Metadynamics: A Smoothly Converging and Tunable Free-Energy Method
Alessandro Barducci, Giovanni Bussi, Michele Parrinello
We present a method for determining the free energy dependence on a selected number of collective variables using an adaptive bias. The formalism provides a unified description whi…