Implementation of the SM12 Solvation Model into ADF and ADF-BAND

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dc.contributor.authorPeeples, Craig
dc.contributor.examiningcommitteevan Wijngaarden, Jennifer (Chemistry) Sirker, Jesko (Physics)en_US
dc.contributor.supervisorSchreckenbach, Georg (Chemistry)en_US
dc.date.accessioned2016-09-15T19:41:08Z
dc.date.available2016-09-15T19:41:08Z
dc.date.issued2016-06-20en_US
dc.degree.disciplineChemistryen_US
dc.degree.levelMaster of Science (M.Sc.)en_US
dc.description.abstractModeling systems in liquid is imperative to chemistry, as many reactions take place in liquid, and nearly all of biochemistry is in the liquid state. Solvation Model 12 (SM12) is the newest Generalized Born Approximation iteration of a series of solvation models from Minnesota, it shows great promise for accurate, description of solutions. Shown is the full implementation of SM12 in to the pure Slater Type Orbital code, the Amsterdam Density Functional (ADF) package in particular. The model performs as well as its Gaussian Type Orbital counterpart. The model has been extended to account for periodic boundary conditions, as presented by the ADF-BAND code. The extension to infinite boundaries creates interesting edge effects that need to be taken into consideration, and are accounted for through cut off approximations and a screening function to ensure the potential is well-behaved.en_US
dc.description.noteOctober 2016en_US
dc.identifier.citationAPAen_US
dc.identifier.urihttp://hdl.handle.net/1993/31781
dc.language.isoengen_US
dc.publisherJournal Of Chemical Theory and Computationen_US
dc.rightsopen accessen_US
dc.subjectChemistryen_US
dc.subjectSolvationen_US
dc.subjectDensity Functional Theoryen_US
dc.subjectSlater Type Orbitalsen_US
dc.titleImplementation of the SM12 Solvation Model into ADF and ADF-BANDen_US
dc.typemaster thesisen_US
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