Authors
Oliviero Andreussi, Nicola Marzari
Publication date
2014/12/15
Journal
Physical Review B
Volume
90
Issue
24
Pages
245101
Publisher
American Physical Society
Description
Continuum solvation methods can provide an accurate and inexpensive embedding of quantum simulations in liquid or complex dielectric environments. Notwithstanding a long history and manifold applications to isolated systems in open boundary conditions, their extension to materials simulations, typically entailing periodic boundary conditions, is very recent, and special care is needed to address correctly the electrostatic terms. We discuss here how periodic boundary corrections developed for systems in vacuum should be modified to take into account solvent effects, using as a general framework the self-consistent continuum solvation model developed within plane-wave density-functional theory [O. Andreussi , J. Chem. Phys. 136, 064102 (2012)JCPSA60021-960610.1063/1.3676407]. A comprehensive discussion of real- and reciprocal-space corrective approaches is presented, together with an …
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