We present a new interatomic potential for water captured in a charge-transfer embedded atom method (EAM) framework. The potential accounts for explicit, dynamical charge transfer in atoms as a function of the local chemical environment. As an initial test of the charge-transfer EAM approach for a molecular system, we have constructed a relatively simple version of the potential and examined its ability to model the energetics of small water clusters. The excellent agreement between our results and current experimental and higher-level quantum computational data signifies a successful first step towards developing a unified charge-transfer potential capable of accurately describing the polymorphs, dynamics, and complex thermodynamic behavior of water.
@article{arxiv.0705.0857,
title = {Environment Dependent Charge Potential for Water},
author = {Krishna Muralidharan and Steven M. Valone and Susan R. Atlas},
journal= {arXiv preprint arXiv:0705.0857},
year = {2007}
}