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This article introduces a highly parallel algorithm for molecular dynamics simulations with short-range forces on single node multi- and many-core systems. The algorithm is designed to achieve high parallel speedups for strongly…

Computational Physics · Physics 2013-11-20 R. Meyer

The solvation model proposed by Fattebert and Gygi [Journal of Computational Chemistry 23, 662 (2002)] and Scherlis et al. [Journal of Chemical Physics 124, 074103 (2006)] is reformulated, overcoming some of the numerical limitations…

Chemical Physics · Physics 2012-08-09 Oliviero Andreussi , Ismaila Dabo , Nicola Marzari

Outstanding advances in solid-state laser technology, employing the optical parametric chirped-pulse-amplification (OPCPA) technique, have led physicists to focus laser pulses to highly-relativistic intensities which led to novel schemes…

Plasma Physics · Physics 2026-01-28 Szilárd Majorosi , Nasr Hafz , Zsolt Lécz

The scalability of massively parallel algorithms is a fundamental question in computer science. We study the scalability and the efficiency of a conservative massively parallel algorithm for discrete-event simulations where the discrete…

Statistical Mechanics · Physics 2007-05-23 G. Korniss , M. A. Novotny , Z. Toroczkai , P. A. Rikvold

As a multi-purpose Particle-In-Cell (PIC) code, Smilei gathers many different features in a single software. Combining some of them is challenging. In particular, spectral solvers and patch based load balancing have a priori non compatible…

Computational Physics · Physics 2020-12-30 Julien Derouillat , Arnaud Beck

We review common extensions of particle-in-cell (PIC) schemes which account for strong field phenomena in laser-plasma interactions. After describing the physical processes of interest and their numerical implementation, we provide…

We study the numerical approximation of a time-dependent variational mean field game system with local couplings and either periodic or Neumann boundary conditions. Following a variational approach, we employ a finite difference…

Numerical Analysis · Mathematics 2026-01-06 Heidi Wolles Ljósheim , Dante Kalise , John W. Pearson , Francisco J. Silva

With the great development of parallel computing techniques, the particle-particle (PP) model has been successfully applied in a number of plasma applications. Comparing to particle-mesh (PM) models, for example the widely used…

Plasma Physics · Physics 2025-06-10 Yanan Zhang , Xiaochun Ma , Hui Liu , Yinjian Zhao

Room-temperature metals and semi-metals which consist of a gas of bound electrons in a near-continuum band structure can be classified as cold quantum plasmas. This insight suggests that Particle-in-Cell (PIC) simulations, traditionally…

Plasma Physics · Physics 2025-01-14 Gregory K. Ngirmang , Hue T. B. Do , Guangxin Liu , Michel Bosman , Lin Wu

We propose a new parallel-in-time algorithm for solving optimal control problems constrained by discretized partial differential equations. Our approach, which is based on a deeper understanding of ParaExp, considers an overlapping…

Distributed, Parallel, and Cluster Computing · Computer Science 2024-09-06 Felix Kwok , Djahou N Tognon

The Particle-In-Cell (PIC) method is a computational technique widely used in plasma physics to model plasmas at the kinetic level. In this work, we present our effort to prepare the semi-implicit energy-conserving PIC code ECsim for…

We present an efficient solver for massively-parallel direct numerical simulations of incompressible turbulent flows. The method uses a second-order, finite-volume pressure-correction scheme, where the pressure Poisson equation is solved…

Fluid Dynamics · Physics 2019-09-13 Pedro Costa

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…

Computational Physics · Physics 2020-07-15 M. Paul Laiu , Zheng Chen , Cory D. Hauck

The Preconditioned Conjugate Gradient (PCG) method is widely used for solving linear systems of equations with sparse matrices. A recent version of PCG, Pipelined PCG, eliminates the dependencies in the computations of the PCG algorithm so…

Distributed, Parallel, and Cluster Computing · Computer Science 2021-05-14 Manasi Tiwari , Sathish Vadhiyar

A 3-dimensional GPU Poisson solver is developed for all possible combinations of free and periodic boundary conditions (BCs) along the three directions. It is benchmarked for various grid sizes and different BCs and a significant…

Computational Physics · Physics 2015-06-12 Nazim Dugan , Luigi Genovese , Stefan Goedecker

We describe and implement an adaptive particle-mesh algorithm to solve the Poisson equation for grid-based hydrodynamics codes with nested grids. The algorithm is implemented and extensively tested within the astrophysical code Enzo against…

Instrumentation and Methods for Astrophysics · Physics 2015-06-23 Jean-Claude Passy , Greg L. Bryan

We present the standard electromagnetic Particle-in-Cell method, starting from the discrete approximation of derivatives on a uniform grid. The application to second-order, centered, finite-difference discretization of the equations of…

Computational Physics · Physics 2020-08-18 J. L. Vay

We present the open source distributed software package Poisson-Boltzmann Analytical Method (PB-AM), a fully analytical solution to the linearized Poisson Boltzmann equation, for molecules represented as non-overlapping spherical cavities.…

Biomolecules · Quantitative Biology 2016-09-27 Lisa E. Feldberg , David H. Brookes , Eng-Hui Yap , Elizabeth Jurrus , Nathan Baker , Teresa Head-Gordon

Numerical solutions to the Vlasov-Poisson system of equations have important applications to both plasma physics and cosmology. In this paper, we present a new Particle-in-Cell (PIC) method for solving this system that is 4th-order accurate…

Numerical Analysis · Mathematics 2016-02-03 Andrew Myers , Phillip Colella , Brian Van Straalen

We describe main issues and design principles of an efficient implementation, tailored to recent generations of Nvidia Graphics Processing Units (GPUs), of an Algebraic Multigrid (AMG) preconditioner previously proposed by one of the…

Numerical Analysis · Mathematics 2018-10-11 Massimo Bernaschi , Pasqua D'Ambra , Dario Pasquini
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