Coding Considerations For Standalone Molecular Dynamics Simulations Of Atomistic Structures

R. O. Ocaya & J. J. Terblans
The laws of Newtonian mechanics allow ab-initio
molecular dynamics to model and simulate particle trajectories in
material science by defining a differentiable potential function. This
paper discusses some considerations for the coding of ab-initio
programs for simulation on a standalone computer and illustrates
the approach by C language codes in the context of embedded
metallic atoms in the face-centred cubic structure. The algorithms use
velocity-time integration to determine particle parameter evolution
for up to several...
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