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Continuum models to handle solvent and electrolyte effects in an effective way have a long tradition in quantum-chemistry simulations and are nowadays also being introduced in computational condensed-matter and materials simulations. A key ingredient of continuum models is the choice of the solute cavity, i.e., the definition of the sharp or smooth boundary between the regions of space occupied by the quantum-mechanical (QM) system and the continuum embedding environment. The cavity, which should really reflect the region of space accessible to the degrees of freedom of the environmental components (the solvent), is usually defined by an exclusion approach in terms of the degrees of freedom of the system (the solute), typically, the atomic position of the QM system or its electronic density. Although most of the solute-based approaches developed lead to models with comparable and high accuracy when …
American Chemical Society
Publication date: 
25 Jan 2019

Oliviero Andreussi, Nicolas Georg Hormann, Francesco Nattino, Giuseppe Fisicaro, Stefan Goedecker, Nicola Marzari

Biblio References: 
Volume: 15 Issue: 3 Pages: 1996-2009
Journal of chemical theory and computation