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A Markov State Modeling analysis of sliding dynamics of a 2D model
M. Teruzzi, F. Pellegrini, A. Laio +1
Non-equilibrium Markov State Modeling (MSM) has recently been proposed [Phys. Rev. E 94, 053001 (2016)] as a possible route to construct a physical theory of sliding friction from…
Shape and area fluctuation effects on nucleation theory
Santi Prestipino, Alessandro Laio, Erio Tosatti
In standard nucleation theory, the nucleation process is characterized by computing , the reversible work required to form a cluster of volume of the stable phase inside…
A fingerprint of surface-tension anisotropy in the free-energy cost of nucleation
Santi Prestipino, Alessandro Laio, Erio Tosatti
We focus on the Gibbs free energy for nucleating a droplet of the stable phase (e.g. solid) inside the metastable parent phase (e.g. liquid), close to the first-order transiti…
Systematic Improvement of Classical Nucleation Theory
Santi Prestipino, Alessandro Laio, Erio Tosatti
We reconsider the applicability of classical nucleation theory (CNT) to the calculation of the free energy of solid cluster formation in a liquid and its use to the evaluation of i…
Finite temperature properties of clusters by replica exchange metadynamics: the water nonamer
Yingteng Zhai, Alessandro Laio, Erio Tosatti +1
We introduce an approach for the accurate calculation of thermal properties of classical nanoclusters. Based on a recently developed enhanced sampling technique, replica exchange m…
Calculating Thermodynamics Properties of Quantum Systems by a non-Markovian Monte Carlo Procedure
Yanier Crespo, Alessandro Laio, Giuseppe E. Santoro +1
We present a history-dependent Monte Carlo scheme for the efficient calculation of the free-energy of quantum systems, inspired by the Wang-Landau sampling and metadynamics method.…