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Simulation of structural phase transitions by metadynamics
R. Martonak, A. Laio, M. Bernasconi +3
We describe here in detail the recently introduced methodology for simulation of structural transitions in crystals. The applications of the new scheme are illustrated on various k…
Reconstructing the Density of States by History-Dependent Metadynamics
Cristian Micheletti, Alessandro Laio, Michele Parrinello
We present a novel method for the calculation of the energy density of states D(E) for systems described by classical statistical mechanics. The method builds on an extension of a…
Polyamorphism of ice at low temperatures from constant-pressure simulations
R. Martonak, D. Donadio, M. Parrinello
We report results of MD simulations of amorphous ice in the pressure range 0 - 22.5 kbar. The high-density amorphous ice (HDA) prepared by compression of Ih ice at T = 80 K is anne…