Related papers: Speeding up parallel tempering simulations
We present a hydrodynamic lattice gas model for two-dimensional flows on curved surfaces with dynamical geometry. This model is an extension to two dimensions of the dynamical geometry lattice gas model previously studied in one-dimension.…
Generative Large Language Models (LLMs) based on the Transformer architecture have recently emerged as a dominant foundation model for a wide range of Natural Language Processing tasks. Nevertheless, their application in real-time scenarios…
Chemical space is so large that brute force searches for new interesting molecules are infeasible. High-throughput virtual screening via computer cluster simulations can speed up the discovery process by collecting very large amounts of…
Recent applications of machine learning and statistical inference provide case studies demonstrating how such approaches can accelerate the discovery process in physical chemistry and related fields. Examples discussed in this review…
We study the statistical properties of helicity in direct numerical simulations of fully developed homogeneous and isotropic turbulence and in a class of turbulence shell models. We consider correlation functions based on combinations of…
Recently, ultrastable glasses have been created through vapor deposition. Subsequently, computer simulation algorithms have been proposed that mimic the vapor deposition process and result in simulated glasses with increased stability. In…
To prepare images for better segmentation, we need preprocessing applications, such as smoothing, to reduce noise. In this paper, we present an enhanced computation method for smoothing 2D object in binary case. Unlike existing approaches,…
We report extensive molecular-dynamics simulation results for binary mixtures of hard spheres for different size disparities and different mixing percentages,for packing fractions up to 0.605 and over a characteristic time interval spanning…
Modeling of laser-plasma wakefield accelerators in an optimal frame of reference \cite{VayPRL07} is shown to produce orders of magnitude speed-up of calculations from first principles. Obtaining these speedups requires mitigation of a…
We present Cahn-Hilliard and Allen-Cahn numerical integration algorithms that are unconditionally stable and so provide significantly faster accuracy-controlled simulation. Our stability analysis is based on Eyre's theorem and unconditional…
Recent advances in random-walk particle-tracking have enabled direct simulation of mixing and reactions on particles by allowing the particles to interact with each other using a multi-point mass transfer scheme. The mass transfer scheme…
Recent applications (e.g. active gels and self-assembly of elastic sheets) motivate the need to efficiently simulate the dynamics of thin elastic sheets. We present semi-implicit time stepping algorithms to improve the time step constraints…
Gibbs sampling is a workhorse for Bayesian inference but has several limitations when used for parameter estimation, and is often much slower than non-sampling inference methods. SAME (State Augmentation for Marginal Estimation)…
Discrete pedestrian simulation models are viable alternatives to particle based approaches based on a continuous spatial representation. The effects of discretisation, however, also imply some difficulties in modelling certain phenomena…
We study numerically the nonequilibrium dynamics of the three-dimensional Heisenberg Edwards-Anderson spin glass submitted to protocols during which temperature is shifted or cycled within the spin glass phase. We show that (partial)…
This paper describes an algorithm for selecting parameter values (e.g. temperature values) at which to measure equilibrium properties with Parallel Tempering Monte Carlo simulation. Simple approaches to choosing parameter values can lead to…
Imitation learning, which enables robots to learn behaviors from demonstrations by human, has emerged as a promising solution for generating robot motions in such environments. The imitation learning-based robot motion generation method,…
We present extensive Monte Carlo simulations on a two-dimensional XY model with a modified form of interaction potential. Thermodynamic quantities other than energy, specific heat etc (such as magnetization, susceptibility, fourth order…
We analyze spin squeezing via Rydberg dressing in optical lattice clocks with random fractional filling. We compare the achievable clock stability in different lattice geometries, including unity-filled tweezer clock arrays and fractionally…
Three dimensional Particle in Cell simulations of Laser Wakefield Acceleration require a considerable amount of resources but are necessary to have realistic predictions and to design future experiments. The planned experiments for the…