Dielectric continuum methods for quantum chemistry

TL;DR

This review discusses the theory, methods, and numerical techniques of dielectric continuum models in quantum chemistry, emphasizing their application to solvation energy calculations and interfacial phenomena.

Contribution

It provides a comprehensive overview of continuum electrostatics models, including recent advances in theory, implementation, and numerical algorithms for quantum and biomolecular systems.

Findings

Summarizes current state-of-the-art continuum electrostatics methods.

Describes numerical techniques including linear-scaling algorithms.

Discusses models for interfacial solvation phenomena.

Abstract

This review describes the theory and implementation of implicit solvation models based on continuum electrostatics. Within quantum chemistry this formalism is sometimes synonymous with the polarizable continuum model, a particular boundary-element approach to the problem defined by the Poisson or Poisson-Boltzmann equation, but that moniker belies the diversity of available methods. This work reviews the current state-of-the art, with emphasis on theory and methods rather than applications. The basics of continuum electrostatics are described, including the nonequilibrium polarization response upon excitation or ionization of the solute. Nonelectrostatic interactions, which must be included in the model in order to obtain accurate solvation energies, are described as well. Numerical techniques for implementing the equations are discussed, including linear-scaling algorithms that can be used in classical or mixed quantum/classical biomolecular electrostatics calculations. Anisotropic models that can describe interfacial solvation are briefly described.