Related papers: MITNS: Multiple-Ion Transport Numerical Solver for…
Ion transport, often described by the Poisson--Nernst--Planck (PNP) equations, is ubiquitous in electrochemical devices and many biological processes of significance. In this work, we develop conservative, positivity-preserving, energy…
A unified numerically solvable framework for dispersion relations with arbitrary number of species drifting at arbitrary directions and with Krook collision is derived for linear uniform/homogenous kinetic plasma, which largely extended the…
The abundances resulting from $r$-process nucleosynthesis as predicted by simulations of binary neutron star (BNS) mergers remain an open question as the current state of the art is still restricted to three-species neutrino transport. We…
A variety of problems in device and materials design require the rapid forward modeling of Maxwell's equations in complex micro-structured materials. By combining high-order accurate integral equation methods with classical multiple…
Self-consistent transport simulation of ITER scenarios is a very important tool for the exploration of the operational space and for scenario optimisation. It also provides an assessment of the compatibility of developed scenarios (which…
A propagator-based approach is investigated for Monte-Carlo (MC) modeling of neutral particles transport in fusion boundary plasmas. The propagator is essentially a Green function for the neutral kinetic equation, which depends on the…
Ongoing investigations to introduce software techniques suitable to support new experimental requirements for multi-scale simulation are discussed.
The ionic environment of biomolecules strongly influences their structure, conformational stability, and inter-molecular interactions.This paper introduces GIBS, a grand-canonical Monte Carlo (GCMC) simulation program for computing the…
We present PyAtoms, an interactive open-source software that rapidly simulates atomic-scale scanning tunneling microscopy (STM) and other scanning probe microscopy (SPM) images of two-dimensional (2D) layered materials, moir\'{e} systems,…
We have developed an AI-aided multiple time stepping (AI-MTS) algorithm and multiscale modeling framework (AI-MSM) and implemented them on the Summit-like supercomputer, AIMOS. AI-MSM is the first of its kind to integrate multi-physics,…
The Mutation++ library provides accurate and efficient computation of physicochemical properties associated with partially ionized gases in various degrees of thermal nonequilibrium. With v1.0.0, users can compute thermodynamic and…
This paper provides a theoretical and numerical approach to show existence, uniqueness, and the numerical determination of metalenses refracting radiation with energy patterns. The theoretical part uses ideas from optimal transport and for…
The task of sampling from a probability density can be approached as transporting a tractable density function to the target, known as dynamical measure transport. In this work, we tackle it through a principled unified framework using…
An open source software package for simulating thermal neutron propagation in geometry is presented. In this system, neutron propagation can be treated by either the particle transport method or the ray-tracing method. Supported by an…
We present MBIS (Multivariate Bayesian Image Segmentation tool), a clustering tool based on the mixture of multivariate normal distributions model. MBIS supports multi-channel bias field correction based on a B-spline model. A second…
The Multi-Mode Model (MMM) for turbulent transport was applied to a large set of well-analyzed discharges from the National Spherical Torus Experiment (NSTX) in order to evaluate its sensitivities to a wide range of plasma conditions. MMM…
Large-scale atomistic simulations are essential to bridge computational materials and chemistry to realistic materials and drug discovery applications. In the past few years, rapid developments of machine learning interatomic potentials…
We introduce MT-LENS, a framework designed to evaluate Machine Translation (MT) systems across a variety of tasks, including translation quality, gender bias detection, added toxicity, and robustness to misspellings. While several toolkits…
In this paper we present a model based on dynamics of the electrons in the plasma using a simplified Boltzmann equation coupled with a Poisson equation. The motivation arose to simulate active plasma resonance spectroscopy which is used for…
Engineering components must meet increasing technological demands in ever shorter development cycles. To face these challenges, a holistic approach is essential that allows for the concurrent development of part design, material system and…