Including many-body effects in models for ionic liquids

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TitleIncluding many-body effects in models for ionic liquids
Publication TypeJournal Article
Year of Publication2012
AuthorsSalanne, M, Rotenberg B, Jahn S, Vuilleumier R, Simon C, Madden P
JournalTheoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Realistic modeling of ionic systems necessitates taking explicitly account of many-body effects. In molecular dynamics simulations, it is possible to introduce explicitly these effects through the use of additional degrees of freedom. Here, we present two models: The first one only includes dipole polarization effect, while the second also accounts for quadrupole polarization as well as the effects of compression and deformation of an ion by its immediate coordination environment. All the parameters involved in these models are extracted from first-principles density functional theory calculations. This step is routinely done through an extended force-matching procedure, which has proven to be very successful for molten oxides and molten fluorides. Recent developments based on the use of localized orbitals can be used to complement the force-matching procedure by allowing for the direct calculations of several parameters such as the individual polarizabilities.

UMR 8640