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Variable charge models (e.g., EEM, QEq, ES+) in reactive molecular dynamicssimulations often inherently impose a global charge transfer between atoms(approximating each system as ideal metal). Consequently, most surfaceprocesses (e.g., adsorption, desorption, deposition, sputtering) are affected,potentially causing dubious dynamics. This issue is meant to be addressed bythe ACKS2 and QTPIE model, which are based on the Kohn-Sham density functionaltheory as well as a charge transfer restricting extension to the QEq model(approximating each system as ideal insulator), respectively. In a brief reviewof the QEq and the QTPIE model, their applicability for studying surfaceinteractions is assessed in this work. Following this reasoning, the demand fora revised generalization of the QEq and QTPIE model is proposed, called chargetransfer equilibration model or in short QTE model. This method is derived fromthe equilibration of constrained charge transfer variables, instead ofconsidering atomic charge variables. The latter, however, are obtained by arespective transformation, employing an extended Lagrangian method. We moreoverpropose a mirror boundary condition and its implementation to acceleratesurface investigations. The models proposed in this work facilitate reactivemolecular dynamics simulations which describe various materials and surfacephenomena appropriately.

Generalized Method for Charge Transfer Equilibration in Reactive Molecular Dynamics