The continuum embedding approach has seen a rapid influx of interest from the condensed matter community in recent years. Within this field, many successful models have focused on providing a transferable representation of the interface that characterizes the continuum region. We present here a number of additions that aim to provide an implicit consideration of charged species and compounds with highly polarized regions, in an effort to further expand on the capabilities of continuum models. These advances follow recent approaches of using the electric field as an effective proxy for the localized charge surrounding a specific region. This “field-aware” approach is applied first to the recently proposed soft-sphere continuum solvation (SSCS) method. The radius of each soft-sphere composing the interface is allowed to readjust as a function of the value of the field flux through its surface. The self-consistent continuum solvation (SCCS) method is modified in a similar manner; here, the interface is directly shaped by the electronic density, which is temporarily scaled by the electric field component perpendicular to the density gradient. In both cases, a complex dependence of the interface function on both the electronic and ionic degrees of freedom of the solute is introduced. Analytic derivatives of the new interface are thus implemented during optimization procedures (SCF and geometry optimization). Application of the field-aware procedure to molecular compounds showing pathological behaviors with the standard SSCS approach show that significant improvements can be achieved by specifically tuning the newly introduced parameters.

Field-aware interfaces in continuum solvation

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.