Achieving linear-scaling computational cost for the polarizable continuum model of solvation
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This work describes a new and low-scaling implementation of the polarizable continuum model (PCM) for computing the self-consistent solvent reaction field. The PCM approach is both general and accurate. It is applicable in the framework of both quantum and classical calculations, and also to hybrid quantum/classical methods. In order to further extend the range of applicability of PCM we addressed the problem of its computational cost. The generation of the finite-elements molecular cavity has been reviewed and reimplemented, achieving linear scaling for systems containing up to 500 atoms. Linear scaling behavior has been achieved also for the iterative solution of the PCM equations, by exploiting the fast multipole method (FMM) for computing electrostatic interactions. Numerical results for large (both linear and globular) chemical systems are discussed.
KeywordsContinuum solvent model Finite-elements molecular surface Linear-scaling fast multipoles method
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The authors are happy to contribute to the special issue of Theoretical Chemistry Accounts in honor of the career of Jacopo Tomasi, whose contribution to the development of theoretical and computational chemistry can hardly be overemphasized. We thank the University of Naples Centro Interdipartimentale di Metodologie Chimico-Fisiche for providing computing resources. Support from Gaussian, Inc. is also gratefully acknowledged.