Introduction to Molecular Dynamics

Danny Perez
Los Alamos National Laboratory
Theoretical Division T-1

Molecular dynamics (MD) --- the direct solution of the classical equations of motion for atoms --- is one of the most powerful approaches to learn about the dynamical behavior of materials with full atomistic detail in both space and time. In this talk, I will introduce MD and briefly discuss the various components of a simulation, such as integrators, boundary conditions, and interatomic potentials. I will also discuss the strengths and weaknesses of MD, specifically in terms of time and length-scales.

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