Computational Aspects of Many-body Potentials
S. J. Plimpton and A. P. Thompson, MRS Bulletin, 37, 513-521 (2012).
We discuss the relative complexity and computational cost of several popular many-body empirical potentials, developed by the materials science community over the past 30 years. The inclusion of more detailed many-body effects has come at a CPU cost, but the cost still scales linearly in the number of atoms modeled. This is enabling very large molecular dynamics simulations with unprecedented atomic-scale fidelity to physical and chemical phenomena. The serial and parallel performance of the potentials are benchmarked in the LAMMPS molecular dynamics code. Several recent large calculations performed with these potentials are highlighted, to illustrate what is now possible on current supercomputers. We conclude with a brief mention of high-performance computing architecture trends and the research issues they raise for continued potential development and use.
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