Environment Dependent Charge Potential for Water

2007/05/07 by Muralidharan, Krishna, Valone, Steven M., Atlas, Susan R.
#FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci)

paper · doi:10.48550/arxiv.0705.0857

Abstract

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.

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