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Scalable and efficient numerical simulations continue to gain importance, as computation is firmly established as the third pillar of discovery, alongside theory and experiment. Meanwhile, the performance of computing hardware grows through…
Recently proposed modifications of the standard particle-in-cell (PIC) method resolve long-standing limitations such as exact preservation of physically conserved quantities and unbiased ensemble down-sampling. Such advances pave the way…
We compare the ability of a simulated annealing program and an evolutionary algorithm to find molecules with large molecular average hyperpolarizabilities. This property is an important component of nonlinear optical materials. Both…
Particle-in-cell methods couple mesh-based methods for the solution of continuum mechanics problems, with the ability to advect and evolve particles. They have a long history and many applications in scientific computing. However, they have…
The Simulation Environment for Atomistic and Molecular Modeling (SEAMM) is an open-source software package written in Python that provides a graphical interface for setting up, executing, and analyzing molecular and materials simulations.…
MLI is an Application Programming Interface designed to address the challenges of building Machine Learn- ing algorithms in a distributed setting based on data-centric computing. Its primary goal is to simplify the development of…
preCICE is a free/open-source coupling library. It enables creating partitioned multi-physics simulations by gluing together separate software packages. This paper summarizes the development efforts in preCICE of the past five years. During…
The Saliency Model Implementation Library for Experimental Research (SMILER) is a new software package which provides an open, standardized, and extensible framework for maintaining and executing computational saliency models. This work…
We present a novel Relativistic Semi-Implicit Method (RelSIM) for particle-in-cell (PIC) simulations of astrophysical plasmas, implemented in a code framework ready for production runs. While explicit PIC methods have gained widespread…
We describe a C++ program that we have written and made available for calculating the evolution of interacting scalar fields in an expanding universe. The program is particularly useful for the study of reheating and thermalization after…
An overview of the algorithm and a sampling of plasma applications of the implicit, adaptive high order finite (spectral) element modeling framework, HiFi, is presented. The distinguishing capabilities of the HiFi code include adaptive…
This paper presents a recently developed particle simulation code package PIFE-PIC, which is a novel three-dimensional (3-D) Parallel Immersed-Finite-Element (IFE) Particle-in-Cell (PIC) simulation model for particle simulations of…
The computer programs most users interact with daily are driven by a graphical user interface (GUI). However, many scientific applications are used with a command line interface (CLI) for the ease of development and increased flexibility…
Particle-Mesh (PM) codes are still very useful tools for testing predictions of cosmological models in cases when extra high resolution is not very important. We release for public use a cosmological PM N-body code. We provide a complete…
Here we report the development of SPRAY, a massively parallel GPU accelerated, smoothed particle hydrodynamics (SPH)-based, radiation hydrodynamics (RHD) code designed specifically for simulating high intensity laser-plasma interactions.…
Numerical simulations are ubiquitous in mathematics and computational science. Several industrial and clinical applications entail modeling complex multiphysics systems that evolve over a variety of spatial and temporal scales. This study…
Quantum Computing promises accelerated simulation of certain classes of problems, in particular in plasma physics. Given the nascent interest in applying quantum computing techniques to study plasma systems, a compendium of the relevant…
In this paper we present a new three dimensional (3D) full electromagnetic relativistic hybrid plasma code H-VLPL (hybrid virtual laser plasma laboratory). The full kinetic particle-in-cell (PIC) method is used to simulate low density hot…
The tremendous challenge of comparing our theoretical models with the gravitational-wave observations in the new era of multimessenger astronomy requires accurate and fast numerical simulations of complicated physical systems described by…
PLUMED is an open-source software package that is widely used for analyzing and enhancing molecular dynamics simulations that works in conjunction with most available molecular dynamics softwares. While the computational cost of PLUMED…