Charge-optimized many-body

T. Liang, T. Shan, Y. Cheng, B.D. Devine, M. Noordhoek, Y. Li, Z. Lu, S.R. Phillpot, S.B. Sinnott, Classical atomistic simulations of surfaces and heterogeneous interfaces with the charge-optimized many body (COMB) potentials. Mater. Sd. Eng. R Rep. 74,255-279 (2013)... 

The last two chapters present details of two classical potentials that incorporate charge transfer. Adri van Duin and co-workers present the details of the ReaxFF potential and discuss several applications. Susan Sinnott and coworkers from the University of Florida present the charge optimized many body (COMB) potentials and its application to molecules and metals on oxide surfaces. 

An important subset of many-body potentials shown to be important for simulating interfacial systems are those referred to as polarizable force fields.Various aspects of polarizable force fields, especially for use in biomolecular modeling, is explained by Ren et al. in Chapter 3 of this volume. If one treats the fixed charges in Eq. [3] as parameters to be fitted to obtain the best agreement of the condensed phase simulations with experiments, in many cases one finds that the optimal values are considerably different from those obtained from a fit to a molecular (gas phase) dipole moment or from quantum calculations on isolated molecules. This is because in a condensed medium, the local electric field E, (at the location of a particle i) is determined by all the fixed charges and by all the induced dipoles in the system ... 

---