Testing a Heterogeneous Polarizable Continuum Model against Exact Poisson Boundary Conditions.

ABSTRACT: The polarizable continuum model (PCM) is a computationally efficient way to incorporate dielectric boundary conditions into electronic structure calculations, via a boundary-element reformulation of Poisson's equation. This transformation is only rigorously valid for an isotropic dielectric medium. To simulate anisotropic solvation, as encountered at an interface or when parts of a system are solvent-exposed while other parts are in a nonpolar environment, ad hoc modifications to the PCM formalism have been suggested, in which a dielectric constant is assigned separately to each atomic sphere that contributes to the solute cavity. The accuracy of this "heterogeneous" PCM (HetPCM) method is tested here for the first time, by comparison to results from a generalized Poisson equation s

SUBMITTER: Bowling PE 

PROVIDER: S-EPMC11948219 | biostudies-literature | 2025 Feb

REPOSITORIES: biostudies-literature