Dielectric continuum methods for quantum chemistry
نویسندگان
چکیده
This review describes the theory and implementation of implicit solvation models based on continuum electrostatics. Within quantum chemistry this formalism is sometimes synonymous with polarizable model, a particular boundary-element approach to problem defined by Poisson or Poisson–Boltzmann equation, but that moniker belies diversity available methods. work reviews current state-of-the art, emphasis methods rather than applications. The basics electrostatics are described, including nonequilibrium polarization response upon excitation ionization solute. Nonelectrostatic interactions, which must be included in model order obtain accurate energies, also described. Numerical techniques for implementing equations discussed, linear-scaling algorithms can used classical mixed quantum/classical biomolecular calculations. Anisotropic describe interfacial briefly article categorized under: Electronic Structure Theory > Ab Initio Methods Molecular Statistical Mechanics Free Energy
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ژورنال
عنوان ژورنال: Wiley Interdisciplinary Reviews: Computational Molecular Science
سال: 2021
ISSN: ['1759-0884', '1759-0876']
DOI: https://doi.org/10.1002/wcms.1519