Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
4978432 | SoftwareX | 2016 | 5 Pages |
Abstract
Ab-initio molecular dynamics (MD) employs Newtonian mechanics to model and simulate the time evolution of particle trajectories in material science ensembles using a differentiable potential function. Although commercial and free packages exist for MD, their heuristic nature prevents dissection. This open-source C-language package arose out of the interest to study effects of embedded atoms in metallic face-centered cubic structures (fcc) on a standalone computer. The algorithms use velocity-time integration to output instantaneous particle parameters for up to several thousands of particles in the NVT ensemble. The functions are coded in a reusable and redistributable standalone header library file.
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Physical Sciences and Engineering
Computer Science
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Authors
R.O. Ocaya, J.J. Terblans,