Parametric representation of molecular surfaces. Issue 1 (3rd September 2018)

• Record Type: Journal Article
• Authors: Bugeanu, Monica; Harbrecht, Helmut
• Other Names: Andreussi Oliviero guestEditor.; Frediani Luca guestEditor.; Kulik Heather J. guestEditor.
• Is Part Of: International journal of quantum chemistry. Volume 119:Issue 1(2019)
• Page Start: n/a
• Page End: n/a
• Publication Date: 2018-09-03
• Subjects: isoparametric -- mesh generation -- solvent excluded surfaces -- wavelet PCM; Quantum chemistry -- Periodicals; 541.28
• DOI: 10.1002/qua.25695
• Languages: English
• ISSNs: 0020-7608

Abstract

Abstract : This article is dedicated to the computation of a parametric representation of solvent excluded surfaces and isosurfaces by smooth four‐sided patches. Such surface representations allow for the isoparametric discretization of the boundary integral equations which arise from solvation continuum models. Thus, higher‐order ansatz functions can be applied in the boundary element method that is commonly used to solve the underlying equations, yielding a more accurate approximation of the sought apparent surface charge. Numerical results are reported to illustrate the approach. Abstract : The polarizable continuum model simulates complex interactions between solvent and solutes. It encapsulates the solvent in a cavity and reduces the interactions to its surface. The accuracy of the sought after quantities falls and rises with the quality of the cavity discretization. This article is dedicated to an elegant mesh generation algorithm by smooth four‐sided patches which needs only the cavity's level‐set function. It allows for an isoparametric discretization of the boundary integral equations, enabling especially higher‐order boundary element methods on structured grids.