11 citations · 29 across the 5 of their papers we have counts for
6 papers
Parallel Performance of ARM ThunderX2 for Atomistic Simulation Algorithms
William Robert Saunders, James Grant, Eike Hermann Müller
Atomistic simulation drives scientific advances in modern material science and accounts for a significant proportion of wall time on High Performance Computing facilities. It is im…
A new algorithm for electrostatic interactions in Monte Carlo simulations of charged particles
William Robert Saunders, James Grant, Eike Hermann Müller
To minimise systematic errors in Monte Carlo simulations of charged particles, long range electrostatic interactions have to be calculated accurately and efficiently. Standard appr…
Fast electrostatic solvers for kinetic Monte Carlo simulations
William Robert Saunders, James Grant, Eike Hermann Müller +1
Kinetic Monte Carlo (KMC) is an important computational tool in physics and chemistry. In contrast to standard Monte Carlo, KMC permits the description of time dependent dynamical…
DL_MONTE: A multipurpose code for Monte Carlo simulation
Andrey V. Brukhno, James Grant, Tom L. Underwood +4
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 appli…
Long range forces in a performance portable Molecular Dynamics framework
William R. Saunders, James Grant, Eike H. Müller
Molecular Dynamics (MD) codes predict the fundamental properties of matter by following the trajectories of a collection of interacting model particles. To exploit diverse modern m…
A Domain Specific Language for Performance Portable Molecular Dynamics Algorithms
William R. Saunders, James Grant, Eike H. Müller
Developers of Molecular Dynamics (MD) codes face significant challenges when adapting existing simulation packages to new hardware. In a continuously diversifying hardware landscap…