Wavelet formulation of the polarizable continuum model

✍ Scribed by Ville Weijo; Maharavo Randrianarivony; Helmut Harbrecht; Luca Frediani

• Book ID: 102305702
• Publisher: John Wiley and Sons
• Year: 2009
• Tongue: English
• Weight: 257 KB
• Volume: 31
• Category: Article
• ISSN: 0192-8651
• DOI: 10.1002/jcc.21431

✦ Synopsis

Abstract

The first implementation of a wavelet discretization of the Integral Equation Formalism (IEF) for the Polarizable Continuum Model (PCM) is presented here. The method is based on the application of a general purpose wavelet solver on the cavity boundary to solve the integral equations of the IEF‐PCM problem. Wavelet methods provide attractive properties for the solution of the electrostatic problem at the cavity boundary: the system matrix is highly sparse and iterative solution schemes can be applied efficiently; the accuracy of the solver can be increased systematically and arbitrarily; for a given system, discretization error accuracy is achieved at a computational expense that scales linearly with the number of unknowns. The scaling of the computational time with the number of atoms N is formally quadratic but a N^1.5^ scaling has been observed in practice. The current bottleneck is the evaluation of the potential integrals at the cavity boundary which scales linearly with the system size. To reduce this overhead, interpolation of the potential integrals on the cavity surface has been successfully used. © 2009 Wiley Periodicals, Inc. J Comput Chem, 2010