Modeling Atomistic Dynamics in Complex Environments*

The ensemble charge transfer embedded atom method (ECT-EAM)¹ is a physics-based interaction potential designed for atomistic simulations of molecules and materials with strong directional features. Examples include defected materials (surfaces, dislocations, interstitials), compositionally-complex alloys, and compounds with multivalent elements. The quantum mechanical effects of charge distortion and charge transfer are described by ensemble representations of the total electron density in terms of atomic basis densities with dynamically-evolving weights, and corresponding ensemble embedding and electrostatic potential energy components. We describe the implementation of ECT-EAM and its application to the potential energy surfaces of paradigm molecular systems exemplifying the diverse, localized bonding patterns of solid state materials.

[1] S. R. Atlas. “Embedding quantum statistical excitations in a classical force field,” J. Phys. Chem. A, 125, 3760 (2021);  K. Muralidharan, S. M. Valone, and S. R. Atlas. “Environment dependent charge potential for water,” arXiv:0705.0857 [cond-mat.mtrl-sci] (2007).