Related papers: Enhancing multiscale simulations for spark plasma …
This work proposes an extension of phase change and latent heat models for the simulation of metal powder bed fusion additive manufacturing processes on the macroscale and compares different models with respect to accuracy and numerical…
We have developed and implemented a new quantum molecular dynamics approximation that allows fast and accurate simulations of dense plasmas from cold to hot conditions. The method is based on a carefully designed orbital-free implementation…
The formation of biomolecular materials via dynamical interfacial processes such as self-assembly and fusion, for diverse compositions and external conditions, can be efficiently probed using ensemble Molecular Dynamics. However, this…
Generating high-resolution 3D shapes using volumetric representations such as Signed Distance Functions (SDFs) presents substantial computational and memory challenges. We introduce Direct3D-S2, a scalable 3D generation framework based on…
We present a distilled multi-time-step (DMTS) strategy to accelerate molecular dynamics simulations using foundation neural network models. DMTS uses a dual-level neural network where the target accurate potential is coupled to a simpler…
This paper introduces a novel approach for automated estimation of plasma temperature and density using emission spectroscopy, integrating Bayesian inference with sophisticated physical models. We provide an in-depth examination of Bayesian…
To simulate the dynamics of fluid with polydisperse particles on macroscale level, one has to solve hydrodynamic equations with several relaxation terms, representing momentum transfer from fluid to particles and vice versa. For small…
Microscopic processes on surfaces such as adsorption, desorption, diffusion and reaction of interacting particles can be simulated using kinetic Monte Carlo (kMC) algorithms. Even though kMC methods are accurate, they are computationally…
We develop a novel Moving Particle Simulation (MPS) method to accurately reproduce the motion of fibers floating in sheared liquids. In conventional MPS schemes, if a fiber suspended in a liquid is represented by a one-dimensional array of…
To make relevant predictions about observable emission, hydrodynamical simulation codes must employ schemes that account for radiative losses, but the large dimensionality of accurate radiative transfer schemes is often prohibitive.…
Achieving large-scale kinetic modelling is a crucial task for the development and optimization of modern plasma devices. With the trend of decreasing pressure in applications such as plasma etching, kinetic simulations are necessary to…
The development of sputtering facilities, at the moment, is mainly pursued through experimental tests, or simply by expertise in the field, and relies much less on numerical simulation of the process environment. This leads to great efforts…
This paper presents SPIROS (Streamlined, Precise, Intuitive, and Rapid Optical Simulator), a dedicated optical simulation tool developed for the design and analysis of particle physics detectors. Unlike general-purpose frameworks such as…
The Fast Multipole Method (FMM) offers an acceleration for pairwise interaction calculation, known as $N$-body problems, from $\mathcal{O}(N^2)$ to $\mathcal{O}(N)$ with $N$ particles. This has brought dramatic increase in the capability of…
We present a novel and efficient method for fitting dynamical models of stellar kinematic data in dwarf spheroidal galaxies (dSph). Our approach is based on Gaussian-process emulation (GPE), which is a sophisticated form of curve fitting…
Melting is a high temperature process that requires extensive sampling of configuration space, thus making melting temperature prediction computationally very expensive and challenging. Over the past few years, I have built two methods to…
As the second component of SPARC (Simulation Package for Ab-initio Real-space Calculations), we present an accurate and efficient finite-difference formulation and parallel implementation of Density Functional Theory (DFT) for extended…
Exa-scale simulations are on the horizon but almost no new design for the output has been proposed in recent years. In simulations using individual time steps, the traditional snapshots are over resolving particles/cells with large time…
Forward flux sampling (FFS) provides a convenient and efficient way to simulate rare events in equilibrium or non-equilibrium systems. FFS ratchets the system from an initial state to a final state via a series of interfaces in phase space.…
Machine learning approaches have the potential to approximate Density Functional Theory (DFT) for atomistic simulations in a computationally efficient manner, which could dramatically increase the impact of computational simulations on…