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DL_MONTE is an open source, general-purpose software package for performing Monte Carlo simulations. It includes a wide variety of force fields and MC techniques, and thus is applicable to a broad range of problems in molecular simulation.…
Several Lagrangian methodologies have been proposed in recent years to simulate advection-dispersion of solutes in fluids as a mass exchange between numerical particles carrying the fluid. In this paper, we unify these methodologies,…
Neutral-atom quantum simulators offer a promising approach to the exploration of strongly interacting many-body systems, with applications spanning condensed matter, statistical mechanics, and high-energy physics. Through a combination of…
The Hubbard model is one of the primary models for understanding the essential many-body physics in condensed matter systems such as Mott insulators and cuprate high-Tc superconductors. Recent advances in atomically precise fabrication in…
A multi-scale framework was recently proposed for more realistic molecular dynamics simulations in continuum solvent models by coupling a molecular mechanics treatment of solute with a fluid mechanics treatment of solvent, where we…
We couple a free solute diffusion model to a model of crystal surface growth represented by, but not limited to, a (2 + 1)-dimensional solid-on-solid (SOS) model confined by a flat surface. We use kinetic Monte Carlo (KMC) with dissolution…
Diffusion Models (DMs) achieve state-of-the-art synthesis results in image generation and have been applied to various fields. However, DMs sometimes seriously violate user privacy during usage, making the protection of privacy an urgent…
Several different approaches are proposed for solving fully implicit discretizations of a simplified Boltzmann-Poisson system with a linear relaxation-type collision kernel. This system models the evolution of free electrons in…
Linear Programs (LPs) appear in a large number of applications and offloading them to a GPU is viable to gain performance. Existing work on offloading and solving an LP on a GPU suggests that there is performance gain generally on large…
In recent years, soft robotics simulators have evolved to offer various functionalities, including the simulation of different material types (e.g., elastic, hyper-elastic) and actuation methods (e.g., pneumatic, cable-driven, servomotor).…
This paper presents the effectiveness of various stress conditions (mainly voltage and frequency) on detecting the resistive shorts and open defects in deep sub-micron embedded memories in an industrial environment. Simulation studies on…
This paper delivers a software -- libEMM -- for 3D controlled-source electromagnetics (CSEM) modelling in fictitious wave domain, based on the newly developed high-order finite-difference time-domain (FDTD) method on non-uniform grid. The…
Over the last decades, several types of collision models have been proposed to extend the validity domain of the lattice Boltzmann method (LBM), each of them being introduced in its own formalism. The present article proposes a formalism…
The Lattice Boltzmann method (LBM) is a well-established mesoscopic approach for simulating fluid dynamics by evolving particle distribution functions on discrete lattices. While the LBM is highly parallelizable on classical hardware, its…
Although Lattice Boltzmann Method (LBM) is relatively straightforward, it demands a well-crafted framework to handle the complex partial differential equations involved in multiphase flow simulations. For the first time to our knowledge,…
Discrete particle simulations have become the standard in science and industrial applications exploring the properties of particulate systems. Most of such simulations rely on the concept of interacting spherical particles to describe the…
This study focuses on solving the numerical challenges of imposing absorbing boundary conditions for dynamic simulations in the material point method (MPM). To attenuate elastic waves leaving the computational domain, the current work…
We present a systematic evaluation of an interpolation-supplemented lattice Boltzmann method (ISLBM) for simulating buoyancy-driven thermal convection on non-uniform meshes. The ISLBM extends the standard lattice Boltzmann framework by…
This study evaluates numerical discretization methods for the Single Particle Model (SPM) used in electrochemical modeling. The methods include the Finite Difference Method (FDM), spectral methods, Pad\'e approximation, and parabolic…
Memory consistency models (MCMs) are at the heart of concurrent programming. They represent the behaviour of concurrent programs at the chip level. To test these models small program snippets called litmus test are generated, which show…