Boundary element methods for dielectric cavity construction and integration

摘要: Improvements in boundary element methods are described for solution of reaction field equations that incorporate important dielectric effects solvation, including influences volume polarization, into electronic structure calculations on solute properties. Most current implementations assume constant elements the cavity surface separating solvent from solute, often employing an empirical parameter to enhance slow convergence associated with treatment singularities. In this work we describe a scheme linear interpolation and analytic singularities improves without need any parameter. Another advance is isodensity triangulation succeeds even molecular surfaces having prominent pockets, which cause failure previous simpler methods. Numerical examples presented demonstrate efficacy these new procedures practice.