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Classical molecular dynamics simulations of hydrogen plasmas have been performed with emphasis on the analysis of equilibration process. Theoretical basis of simulation model as well as numerically relevant aspects -- such as the proper…
We investigate theoretically the freezing behaviour of a two-dimensional (2D) system of hard discs on a one-dimensional (1D) external potential (typically called laser-induced freezing). As shown by earlier theoretical and numerical…
A thorough in situ characterization of materials at extreme conditions is challenging, and computational tools such as crystal structural search methods in combination with ab initio calculations are widely used to guide experiments by…
We describe collective-move Monte Carlo algorithms designed to approximate the overdamped dynamics of self-assembling nanoscale components equipped with strong, short-ranged and anisotropic interactions. Conventional Monte Carlo simulations…
Mathematical models are essential for understanding and making predictions about systems arising in nature and engineering. Yet, mathematical models are a simplification of true phenomena, thus making predictions subject to uncertainty.…
Standard algorithms for the numerical integration of the Langevin equation require that interactions are slowly varying during to the integration timestep. This in not the case for hard-body systems, where there is no clearcut between the…
We use the Direct Simulation Monte Carlo (DSMC) method combined with an n-body code to study the dynamics of the interaction between a gas-rich spiral galaxy and intracluster or intragroup medium, often known as the ram pressure scenario.…
We consider systems of stochastic differential equations with multiple scales and small noise and assume that the coefficients of the equations are ergodic and stationary random fields. Our goal is to construct provably-efficient importance…
State-space models are ubiquitous in the statistical literature since they provide a flexible and interpretable framework for analyzing many time series. In most practical applications, the state-space model is specified through a…
Cosmological field-level inference requires differentiable forward models that solve the challenging dynamics of gas and dark matter under hydrodynamics and gravity. We propose a hybrid approach where gravitational forces are computed using…
New hybrid Molecular Dynamics-Monte Carlo methods are proposed to increase the efficiency of constant-pressure simulations. Two variations of the isobaric Molecular Dynamics component of the algorithms are considered. In the first, we use…
The hard disc system plays a fundamental role in the study of two-dimensional matters [1-3]. High-precision compressibility data from computer simulations have been reported for all the phases and phase transition regions [4-15]. In…
Computational chemistry allows researchers to experiment in sillico: by running a computer simulations of a biological or chemical processes of interest. Molecular dynamics with molecular mechanics model of interactions simulates N-body…
We introduce an event-driven simulation scheme for overdamped dynamics of frictionless hard spheres subjected to external forces, neglecting hydrodynamic interactions. Our event-driven approach is based on an exact equation of motion which…
The study of spin-glass dynamics, long considered the paradigmatic complex system, has reached important milestones. The availability of single crystals has allowed the experimental measurement of spin-glass coherence lengths of almost…
Motivated by existing models used for soft body simulation which are rather complex to implement, we present a novel technique which is based on simple laws of physics and gives high quality results in real-time. We base the implementation…
Producing probabilistic forecasts for large collections of similar and/or dependent time series is a practically relevant and challenging task. Classical time series models fail to capture complex patterns in the data, and multivariate…
The need for improved engine efficiencies has motivated the development of high-pressure combustion systems, in which operating conditions achieve and exceed critical conditions. Associated with these conditions are large thermodynamic…
One of the open challenges in quantum computing is to find meaningful and practical methods to leverage quantum computation to accelerate classical machine learning workflows. A ubiquitous problem in machine learning workflows is sampling…
A brief review of modeling and simulation methods for a study of polymers at interfaces is provided. When studying truly multiscale problems as provided by realistic polymer systems, coarse graining is practically unavoidable. In this…