Accelerating electrostatic pair methods on graphical processing units to study molecules in supercritical carbon dioxide

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Accelerating electrostatic pair methods on graphical processing units to study molecules in supercritical carbon dioxide

Traditionally, electrostatic interactions are modelled using Ewald techniques, which provide a good approximation, but are poorly suited to GPU architectures. We use the GPU versions of the LAMMPS MD package to implement and assess the Wolf summation method. We compute transport and structural prope...

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Bibliographic Details
Main Authors:	Baker, J.A., Hirst, J.D.
Format:	Article
Published:	2014
Online Access:	https://eprints.nottingham.ac.uk/29532/

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