Publication: Implementation of Green's function molecular dynamics: an extension to LAMMPS

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Title	Implementation of Green's function molecular dynamics: an extension to LAMMPS
Authors/Editors*	L. T. Kong, G. Bartel, C. Campana, C. Denniston, M. Mueser
Where published*	Computer Physics Communications
How published*	Journal
Year*	2009
Volume	180
Number	6
Pages	7
Publisher	elsevier
Keywords
Link	http://dx.doi.org/10.1016/j.cpc.2008.12.035
Abstract	The Green's function molecular dynamics method, which enables one to study the elastic response of a three-dimensional solid to an external stress field by taking into consideration only the surface atoms, was implemented as an extension to an open source classical molecular dynamics simulation code LAMMPS. This was done in the style of fixes. The first fix, FixGFC, measures the elastic stiffness coefficients for a (small) solid block of a given material by making use of the fluctuationâdissipation theorem. With the help of the second fix, FixGFMD, the coefficients obtained from FixGFC can then be used to compute the elastic forces for a (large) block of the same material. Both fixes are designed to be run in parallel and to exploit the functions provided by LAMMPS.