Variable charge many-body interatomic potentials

YK Shin and TR Shan and T Liang and MJ Noordhoek and SB Sinnott and ACT van Duin and SR Phillpot, MRS BULLETIN, 37, 504-512 (2012).

DOI: 10.1557/mrs.2012.95

Recent developments in reactive potentials for the simulation of complex bonding and complex chemistry are reviewed. In particular, the reactive force field and charged optimized many-body methods are two paradigms that enable atoms to autonomously determine their charge state and the nature of their local bonding environments. The capabilities of these methods are illustrated by examples involving ionic-covalent systems, a metal-covalent system, a high-k dielectric gate stack, and the interaction of water with an oxide. Prospects for future development and applications are also discussed.

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