Vis enkel innførsel

dc.contributor.authorBugeanu, Monica
dc.contributor.authorDi Remigio, Roberto
dc.contributor.authorMozgawa, Krzysztof
dc.contributor.authorReine, Simen Sommerfelt
dc.contributor.authorHarbrecht, Helmut
dc.contributor.authorFrediani, Luca
dc.date.accessioned2016-02-25T08:30:35Z
dc.date.available2016-02-25T08:30:35Z
dc.date.issued2015-07-27
dc.description.abstractThe simplicity of dielectric continuum models has made them a standard tool in almost any Quantum Chemistry (QC) package. Despite being intuitive from a physical point of view, the actual electrostatic problem at the cavity boundary is challenging: the underlying boundary integral equations depend on singular, long-range operators. The parametrization of the cavity boundary should be molecular-shaped, smooth and differentiable. Even the most advanced implementations, based on the integral equation formulation (IEF) of the polarizable continuum model (PCM), generally lead to working equations which do not guarantee convergence to the exact solution and/or might become numerically unstable in the limit of large refinement of the molecular cavity (small tesserae). This is because they generally make use of a surface parametrization with cusps (interlocking spheres) and employ collocation methods for the discretization (point charges). Wavelets on a smooth cavity are an attractive alternative to consider: for the operators involved, they lead to highly sparse matrices and precise error control. Moreover, by making use of a bilinear basis for the representation of operators and functions on the cavity boundary, all equations can be differentiated to enable the computation of geometrical derivatives. In this contribution, we present our implementation of the IEFPCM with bilinear wavelets on a smooth cavity boundary. The implementation has been carried out in our module PCMSolver and interfaced with LSDalton, demonstrating the accuracy of the method both for the electrostatic solvation energy and for linear response properties. In addition, the implementation in a module makes our framework readily available to any QC software with minimal effort.en_US
dc.identifier.citationPhysical Chemistry, Chemical Physics - PCCP 2015, 17(47):31566-31581en_US
dc.identifier.cristinIDFRIDAID 1313550
dc.identifier.doi10.1039/c5cp03410h
dc.identifier.issn1463-9076
dc.identifier.urihttps://hdl.handle.net/10037/8556
dc.identifier.urnURN:NBN:no-uit_munin_8130
dc.language.isoengen_US
dc.relation.projectIDNotur/NorStore: NN4654Ken_US
dc.relation.projectIDNorges forskningsråd: 179568/V30en_US
dc.rights.accessRightsopenAccess
dc.subjectVDP::Matematikk og Naturvitenskap: 400::Kjemi: 440en_US
dc.subjectVDP::Mathematics and natural science: 400::Chemistry: 440en_US
dc.titleWavelet formulation of the polarizable continuum model. II. Use of piecewise bilinear boundary elementsen_US
dc.typeJournal articleen_US
dc.typeTidsskriftartikkelen_US
dc.typePeer revieweden_US


Tilhørende fil(er)

Thumbnail

Denne innførselen finnes i følgende samling(er)

Vis enkel innførsel