Environment Dependent Charge Potential for Water

TL;DR

This paper introduces a new charge-transfer embedded atom method potential for water that explicitly models dynamical charge transfer based on local environment, showing promising results for small water clusters.

Contribution

It presents a novel charge-transfer EAM framework for water, enabling more accurate modeling of its energetics and behavior compared to previous potentials.

Findings

Excellent agreement with experimental data

Accurately models small water cluster energetics

First step towards comprehensive water potential

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.