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Molecular dynamics simulations are performed to investigate heterogeneous dynamics in amorphous glassy materials under oscillatory shear strain. We consider three-dimensional binary Lennard-Jones mixture well below the glass transition…
Monte Carlo (MC) simulations of lattice models are a widely used way to compute thermodynamic properties of substitutional alloys. A limitation to their more widespread use is the difficulty of driving a MC simulation in order to obtain the…
We review the local Monte Carlo dynamics and Swendsen-Wang cluster algorithm. We introduce and analyze a new Monte Carlo dynamics known as transitional Monte Carlo. The transitional Monte Carlo algorithm samples energy probability…
The formation, growth, structure and cluster size distribution (CSD) properties in a two-dimensional system of particles interacting with Lennard-Jones (LJ) potential under controlled cooling condition have been studied using Monte-Carlo…
Metropolis Monte Carlo simulation is a powerful tool for studying the equilibrium properties of matter. In complex condensed-phase systems, however, it is difficult to design Monte Carlo moves with high acceptance probabilities that also…
Elastic systems that are spatially heterogeneous in their mechanical response pose special challenges for molecular simulations. Standard methods for sampling thermal fluctuations of a system's size and shape proceed through a series of…
We propose a new strategy for Monte Carlo (MC) optimization on rugged multidimensional landscapes. The strategy is based on querying the statistical properties of the landscape in order to find the temperature at which the mean first…
Machine learning and deep learning have revolutionized computational physics, particularly the simulation of complex systems. Equivariance is essential for simulating physical systems because it imposes a strong inductive bias on the…
The existence of a static lengthscale that grows in accordance with the dramatic slowing down observed at the glass transition is a subject of intense interest. A recent publication compared two proposals for this length scale, one based on…
Particle smoothers are SMC (Sequential Monte Carlo) algorithms designed to approximate the joint distribution of the states given observations from a state-space model. We propose dSMC (de-Sequentialized Monte Carlo), a new particle…
Inference-time scaling has achieved remarkable success in language models, yet its adaptation to diffusion models remains underexplored. We observe that the efficacy of recent Sequential Monte Carlo (SMC)-based methods largely stems from…
We introduce a new micro-macro Markov chain Monte Carlo method (mM-MCMC) to sample invariant distributions of molecular dynamics systems that exhibit a time-scale separation between the microscopic (fast) dynamics, and the macroscopic…
We study an induced dynamics in the space of energy of single-spin-flip Monte Carlo algorithm. The method gives an efficient reweighting technique. This dynamics is shown to have relaxation times proportional to the specific heat. Thus, it…
By means of detailed Monte Carlo (MC) simulations, we have presented dynamic phase transition (DPT) properties of ferromagnetic thin-films. Thermal variations of surface, bulk and total dynamical order parameters (DOP) for a film and total…
We discuss Monte Carlo dynamics based on <N(sigma, Delta E)>_E, the (microcanonical) average number of potential moves which increase the energy by Delta E in a single spin flip. The microcanonical average can be sampled using Monte Carlo…
The interrelation of dynamic processes active on separated time-scales in glasses and viscous liquids is investigated using a model displaying two time-scale bifurcations both between fast and secondary relaxation and between secondary and…
In this paper we introduce a simple Monte Carlo method for simulating the dynamics of a crowd. Within our model a collection of hard-disk agents is subjected to a series of two-stage steps, implying (i) the displacement of one specific…
The origins of rapid dynamical slow down in glass forming liquids in the growth of static length scales, possibly associated with identifiable structural ordering, is a much debated issue. Growth of medium range crystalline order (MRCO) has…
Molecular dynamics algorithms are subject to some amount of error dependent on the size of the time step that is used. This error can be corrected by periodically updating the system with a Metropolis criteria, where the integration step is…
We use molecular dynamics simulation to study the relationship between structure and dynamics in supercooled binary Lennard--Jones nanoparticles over a range of particle sizes. The glass transition temperature of the nanoparticles is found…