Related papers: Collective Variables for the Study of Crystallizat…

Understanding the collective quantum dynamics of nonequilibrium many-body systems is an outstanding challenge in quantum science. In particular, dynamics driven by quantum fluctuations are important for the formation of exotic quantum…

We develop a formulation for molecular dynamics, Langevin, and hybrid Monte Carlo algorithms in the recently proposed generalized ensemble that is based on a physically motivated realisation of Tsallis weights. The effectiveness of the…

The solidification and macro-segregation problem involving unsteady multi-physics and multi-phase fields is typically a complex process with mass, momentum, heat, and species transfers among solid, mushy, and liquid phase regions. The…

Materials with bespoke properties have long been identified by computational searches, and their experimental realisation is now coming within reach through autonomous laboratories. Scattering experiments are central to verifying the atomic…

Sampling complex free energy surfaces is one of the main challenges of modern atomistic simulation methods. The presence of kinetic bottlenecks in such surfaces often renders a direct approach useless. A popular strategy is to identify a…

The recently introduced nested sampling algorithm allows the direct and efficient calculation of the partition function of atomistic systems. We demonstrate its applicability to condensed phase systems with periodic boundary conditions by…

A Monte Carlo method based on a density-of-states sampling is proposed for study of arbitrary statistical mechanical ensembles in a continuum. A random walk in the two-dimensional space of particle number and energy is used to estimate the…

In supercooled liquids, vitrification generally suppresses crystallization. Yet some glasses can still crystallize despite the arrest of diffusive motion. This ill-understood process may limit the stability of glasses, but its microscopic…

Interacting particle systems with many degrees of freedom may undergo phase transitions to sustain atypical fluctuations of dynamical observables such as the current or the activity. This leads in some cases to symmetry-broken space-time…

We consider stochastic rules of mass transport which lead to steady states that factorize over the links of a one-dimensional ring. Based on the knowledge of the steady states, we derive the onset of a phase transition from a liquid to a…

Crystallization is a generic phenomenon in classical and quantum mechanics arising in a variety of physical systems. In this work we focus on a specific platform, ultracold dipolar bosons, which can be realized in experiments with dilute…

We propose a method, based on matrix product states, for studying the time evolution of many-body quantum lattice systems under continuous and site-resolved measurement. Both the frequency and the strength of generalized measurements can be…

Many rare event transitions involve multiple collective variables (CVs) and the most appropriate combination of CVs is generally unknown a priori. We thus introduce a new method, contour forward flux sampling (cFFS), to study rare events…

Discrete particle simulations are widely used to study large-scale particulate flows in complex geometries where particle-particle and particle-fluid interactions require an adequate representation but the computational cost has to be kept…

Crystals form regular and robust structures that under extreme conditions can melt and recrystallize into different arrangements in a process that is called crystal metamorphism. While crystals exist due to the breaking of a continuous…

This chapter discusses how the PLUMED plugin for molecular dynamics can be used to analyze and bias molecular dynamics trajectories. The chapter begins by introducing the notion of a collective variable and by then explaining how the free…

We use computer simulations to study the microscopic dynamics of an athermal assembly of soft particles near the fluid-to-solid, jamming transition. Borrowing tools developed to study dynamic heterogeneity near glass transitions, we…

This paper is about how to partition decision variables while decomposing a large-scale optimization problem for the best performance of distributed solution methods. Solving a large-scale optimization problem sequen- tially can be…

In modern day simulations of many-body systems much of the computational complexity is shifted to the identification of slowly changing molecular order parameters called collective variables (CV) or reaction coordinates. A vast array of…

Crystallization processes at the mesoscopic scale, where faceted, dendritic growth, and multigrain formation can be observed, are of particular interest within materials science and metallurgy. These processes are highly nonlinear,…