期刊
COMPUTING
卷 92, 期 4, 页码 335-364出版社
SPRINGER WIEN
DOI: 10.1007/s00607-011-0147-y
关键词
Quantum chemistry; Molecular surface; Geometric modeling; Wavelets; Boundary element method
The present paper is concerned with the rapid solution of a boundary integral equation for the apparent surface charge which arises from solvation continuum models. In order to apply the wavelet Galerkin scheme the molecular surface needs to be represented as a parametric surface consisting of smooth four-sided patches. We develop an algorithm which decomposes a solvent excluded surface into a set of globally continuous four-sided NURBS patches. Numerical experiments are carried out to demonstrate the feasibility and scope of the present approach.
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