Atomistic Simulations Methods

Atomistic simulations are theoretical and computational modeling tools for interpreting what happens at the atomic scale in solids, liquids, molecules and plasmas. Atomistic simulations, such as phonon calculations, free-energy optimizations (molecular mechanics), molecular dynamics (MD), Monte Carlo simulations, and crystal structure prediction, are used to interpret existing experimental data and predict new phenomena and to provide a way forward where experiments are not yet possible, e.g., under extreme conditions or at atomistic size- and timescales which are difficult to detect directly (Allen and Tildesley 1989; Haile 1992; Frenkel and Smit 2002; Leach 2001; Brenner 2000; Allen 2004; Tocci and Pullumbi 2011).