Related papers: Better than counting: Density profiles from force …
This paper shows a simple implementation of the Histogram Method for extrapolations in Monte Carlo simulations, using the moments of the operators that define the energy, instead of their histogram. This implementation is suitable for…
The equation of the density field of an assembly of macroscopic particles advected by a hydrodynamic flow is derived from the microscopic description of the system. This equation allows to recognize the role and the relative importance of…
Empirical force fields employed in molecular dynamics simulations of complex systems can be optimised to reproduce experimentally determined structural and thermodynamic properties. In contrast, experimental knowledge about the rates of…
This work presents novel discrete event-based simulation algorithms based on the Quantized State System (QSS) numerical methods. QSS provides attractive features for particle transportation processes, in particular a very efficient handling…
We provide an algorithm based on weighted-ensemble (WE) methods, to accurately sample systems at steady state. Applying our method to different one- and two-dimensional models, we succeed to calculate steady state probabilities of order…
To efficiently evaluate system reliability based on Monte Carlo simulation, importance sampling is used widely. The optimal importance sampling density was derived in 1950s for the deterministic simulation model, which maps an input to an…
We present predictions for the statistical error due to finite sampling in the presence of thermal fluctuations in molecular simulation algorithms. Specifically, we establish how these errors depend on Mach number, Knudsen number, number of…
The emergence and understanding of new design paradigms that exploit flow induced mechanical instabilities for propulsion or energy harvesting demands robust and accurate flow structure interaction numerical models. In this context, we…
In this paper we contribute a novel algorithm family, which generalizes many unsupervised techniques including unnormalized and energy models, and allows us to infer different statistical modalities (e.g. data likelihood and ratio between…
Recently, a novel algorithm for computing the density of states in statistical systems and quantum field theories has been proposed. The same method can be applied to theories at finite density affected by the notorious sign problem,…
We quantitatively study the probability distribution function (PDF) of cosmological nonlinear density fluctuations from N-body simulations with Gaussian initial condition. In particular, we examine the validity and limitations of one-point…
We present some applications of an Interacting Particle System (IPS) methodology to the field of Molecular Dynamics. This IPS method allows several simulations of a switched random process to keep closer to equilibrium at each time, thanks…
In simulations of crystals, unlike liquids or gases, it may happen that the properties of the studied system depend not only on the volume of the simulation cell but also on its shape. For such cases it is desirable to change the shape of…
We investigate sedimentation of model hard sphere-like colloidal dispersions confined in horizontal capillaries using laser scanning confocal microscopy, dynamical density functional theory, and Brownian dynamics computer simulations. For…
In this paper a method of obtaining smooth analytical estimates of probability densities, radial distribution functions and potentials of mean force from sampled data in a statistically controlled fashion is presented. The approach is…
Density profiles of simulated galaxy cluster-sized dark matter haloes are analysed in the context of a recently introduced nonextensive theory of dark matter and gas density distributions. Nonextensive statistics accounts for long-range…
We describe method for calculating the density of states by combining several canonical monte carlo runs. We discuss how critical properties reveal themselves in $g(\epsilon)$ and demonstrate this by applying the method several different…
Equilibrium particle densities near a hard wall are studied for a quantum fluid made of point charges which interact via Coulomb potential without any regularization. In the framework of the grand-canonical ensemble, we use an equivalence…
The present study addresses the challenge of enhancing computational efficiency without compromising accuracy in numerical simulations of vacuum gas dynamics using the direct simulation Monte Carlo (DSMC) method. A technique termed "fixed…
We introduce two improvements in the numerical scheme to simulate collision and slow shearing of irregular particles. First, we propose an alternative approach based on simple relations to compute the frictional contact forces. The approach…