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We introduce a computational method to discover polymorphs in molecular crystals at finite temperature. The method is based on reproducing the crystallization process starting from the liquid and letting the system discover the relevant…
We report the results of Monte Carlo simulations on several spin glass models at low temperatures. By using the parallel tempering (Exchange Monte Carlo) technique we are able to equilibrate down to low temperatures, for moderate sizes, and…
Massively parallel computer architectures create new opportunities for the performance of long-timescale molecular dynamics (MD) simulations. Here, we introduce the path-accelerated molecular dynamics (PAMD) method that takes advantage of…
We present results from Molecular Dynamics simulations of the thermal glass transition in a dense polymer melt. In previous work we compared the simulation data with the idealized version of mode coupling theory (MCT) and found that the…
A few years ago it was showed that some systems that have very similar local structure, as quantified by the pair correlation function, exhibit vastly different slowing down upon supercooling [L. Berthier and G. Tarjus, Phys. Rev. Lett.…
The unifying feature of glass formers (such as polymers, supercooled liquids, colloids, granulars, spin glasses, superconductors, ...) is a sluggish dynamics at low temperatures. Indeed, their dynamics is so slow that thermal equilibrium is…
Quantum computing's potential for exponential speedup is fundamentally limited by decoherence, a phenomenon arising from environmental interactions. Non-Hermitian quantum mechanics, particularly $PT$-symmetric systems, offers a novel…
The unknown parameters of simulation models often need to be calibrated using observed data. When simulation models are expensive, calibration is usually carried out with an emulator. The effectiveness of the calibration process can be…
We numerically investigate the competition between phase separation and dynamical arrest in a colloidal system interacting via a short ranged attractive potential. Equilibrium fluid configurations are quenched at two different temperatures…
We present a new and improved method for simultaneous control of temperature and pressure in molecular dynamics simulations with periodic boundary conditions. The thermostat-barostat equations are build on our previously developed…
A molecular dynamics simulation of SPC/E water confined in a Silica pore is presented. The pore has been constructed to reproduce the average properties of a pore of Vycor glass. Due to the confinement and to the presence of a strong…
In this paper we develop a method introduced by one of us to study metastable states in spin glasses. We consider a `potential function' defined as the free energy of a system at a given temperature $T$ constrained to have a fixed overlap…
Molecular dynamics simulations of a quasi-harmonic solid are conducted to elucidate the meaning of temperature fluctuations in canonical systems and validate a well-known but frequently contested equation predicting the mean square of such…
We study the quench dynamics of the $q$ Potts model on different bi/tri-dimensional lattice topologies. In particular we are interested in instantaneous quenches from $T_i \rightarrow \infty$ to $T \leq T_s$, where $T_s$ is the…
The anomalous properties of water in the supercooled state are numerous and well-known. Particularly striking are the strong changes in dynamic properties that appear to display divergences at temperatures close to -- but beyond -- the…
In finite-size scaling analyses of Monte Carlo simulations of second-order phase transitions one often needs an extended temperature range around the critical point. By combining the parallel tempering algorithm with cluster updates and an…
When liquids are cooled sufficiently rapidly below their melting temperature, they may bypass crystalization and, instead, enter a long-lived metastable supercooled state that has long been the focus of intense research. Although they…
Standard local updating algorithms experience a critical slowing down close to the continuum limit, which is particularly severe for topological observables. In practice, the Markov chain tends to remain trapped in a fixed topological…
Thermodynamic computing exploits fluctuations and dissipation in physical systems to efficiently solve various mathematical problems. For example, it was recently shown that certain linear algebra problems can be solved thermodynamically,…
Ultrastable glasses have risen to prominence due to their potentially useful material properties and the tantalizing possibility of a general method of preparation via vapor deposition. Despite the importance of this novel class of…