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Anisotropy of Earth's D" layer and stacking faults in the MgSiO3 post-perovskite phase
A. R. Oganov, R. Martonak, A. Laio +2
The post-perovskite phase of (Mg,Fe)SiO3 is believed to be the main mineral phase of the Earth's lowermost mantle (the D" layer). Its properties explain numerous geophysical observ…
Enhanced Sampling in the Well-Tempered Ensemble
M. Bonomi, M. Parrinello
We introduce the well-tempered ensemble (WTE) which is the biased ensemble sampled by well-tempered metadynamics when the energy is used as collective variable. WTE can be designed…
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…
PLUMED: a portable plugin for free-energy calculations with molecular dynamics
M. Bonomi, D. Branduardi, G. Bussi +8
Here we present a program aimed at free-energy calculations in molecular systems. It consists of a series of routines that can be interfaced with the most popular classical molecul…
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…